5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

C129H151Cl4F6N23O14S — CID 165084528

IUPAC5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC5(CNS(=O)(=O)N5)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCOCC(CO)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.O=C1CC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3CCN(c3cc(O)cc5ccc(F)c(Cl)c35)C4)C2)N1.Oc1cc(N2CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CCCC4(CC(O)C4)C3)C2)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C33H38ClF2N5O3.C32H35ClF2N6O3.C32H39ClFN7O4S.C32H39ClFN5O4/c34-29-25(36)4-3-20-11-22(42)12-27(28(20)29)39-10-5-24-26(17-39)37-31(44-19-33-7-2-9-41(33)16-21(35)13-33)38-30(24)40-8-1-6-32(18-40)14-23(43)15-32;33-28-23(35)4-3-19-11-21(42)12-25(27(19)28)39-10-5-22-24(16-39)36-30(44-18-32-7-2-9-41(32)15-20(34)13-32)37-29(22)40-8-1-6-31(17-40)14-26(43)38-31;1-20-14-32(8-3-10-41(32)15-20)19-45-30-36-25-16-39(26-13-22(42)12-21-4-5-24(34)28(33)27(21)26)11-6-23(25)29(37-30)40-9-2-7-31(18-40)17-35-46(43,44)38-31;1-20-13-32(6-2-7-39(32)14-20)19-43-31-35-26-16-37(27-12-23(41)11-22-3-4-25(34)29(33)28(22)27)8-5-24(26)30(36-31)38-9-10-42-18-21(15-38)17-40/h3-4,11-12,21,23,42-43H,1-2,5-10,13-19H2;3-4,11-12,20,42H,1-2,5-10,13-18H2,(H,38,43);4-5,12-13,20,35,38,42H,2-3,6-11,14-19H2,1H3;3-4,11-12,20-21,40-41H,2,5-10,13-19H2,1H3/t21-,23?,32?,33+;2*20-,31?,32+;20-,21?,32+/m1111/s1
InChIKeyVQXWNVSQKAQRCQ-SAMILGNFSA-N
MW2535.64 g/mol
LogP18.00
Rot. Bonds21

About 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 165084528) has the molecular formula C129H151Cl4F6N23O14S and a molecular weight of 2535.64 g/mol. Its IUPAC name is 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
PubChem CID165084528
Molecular FormulaC129H151Cl4F6N23O14S
Molecular Weight2535.64 g/mol
Exact Mass2532.02
IUPAC Name5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC5(CNS(=O)(=O)N5)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCOCC(CO)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.O=C1CC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3CCN(c3cc(O)cc5ccc(F)c(Cl)c35)C4)C2)N1.Oc1cc(N2CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CCCC4(CC(O)C4)C3)C2)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C33H38ClF2N5O3.C32H35ClF2N6O3.C32H39ClFN7O4S.C32H39ClFN5O4/c34-29-25(36)4-3-20-11-22(42)12-27(28(20)29)39-10-5-24-26(17-39)37-31(44-19-33-7-2-9-41(33)16-21(35)13-33)38-30(24)40-8-1-6-32(18-40)14-23(43)15-32;33-28-23(35)4-3-19-11-21(42)12-25(27(19)28)39-10-5-22-24(16-39)36-30(44-18-32-7-2-9-41(32)15-20(34)13-32)37-29(22)40-8-1-6-31(17-40)14-26(43)38-31;1-20-14-32(8-3-10-41(32)15-20)19-45-30-36-25-16-39(26-13-22(42)12-21-4-5-24(34)28(33)27(21)26)11-6-23(25)29(37-30)40-9-2-7-31(18-40)17-35-46(43,44)38-31;1-20-13-32(6-2-7-39(32)14-20)19-43-31-35-26-16-37(27-12-23(41)11-22-3-4-25(34)29(33)28(22)27)8-5-24(26)30(36-31)38-9-10-42-18-21(15-38)17-40/h3-4,11-12,21,23,42-43H,1-2,5-10,13-19H2;3-4,11-12,20,42H,1-2,5-10,13-18H2,(H,38,43);4-5,12-13,20,35,38,42H,2-3,6-11,14-19H2,1H3;3-4,11-12,20-21,40-41H,2,5-10,13-19H2,1H3/t21-,23?,32?,33+;2*20-,31?,32+;20-,21?,32+/m1111/s1
InChIKeyVQXWNVSQKAQRCQ-SAMILGNFSA-N
XLogP18.00
TPSA396.83 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002535.64
LogP ≤ 518.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Analyze 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 164798923
6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 164798933
6-[7-(8-bromo-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 164799104
5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176889989
(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 164798948
6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 176889942
4-[4-(3-chloro-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170622284
[5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium
CID 167381155
(3R,5R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-5-hydroxypiperidine-3-carboxamide
CID 164799030
8-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534862
5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoronaphthalen-2-ol
CID 165391254
4-[4-(diazepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 176727326

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The IUPAC name of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 165084528) is 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.
What is the SMILES notation for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The canonical SMILES for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC5(CNS(=O)(=O)N5)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCOCC(CO)C4)n2)CCN(c2cc(O)cc4ccc(F)c(Cl)c24)C3)C1.O=C1CC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3CCN(c3cc(O)cc5ccc(F)c(Cl)c35)C4)C2)N1.Oc1cc(N2CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CCCC4(CC(O)C4)C3)C2)c2c(Cl)c(F)ccc2c1.
What is the InChIKey of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The InChIKey is VQXWNVSQKAQRCQ-SAMILGNFSA-N. The full InChI is InChI=1S/C33H38ClF2N5O3.C32H35ClF2N6O3.C32H39ClFN7O4S.C32H39ClFN5O4/c34-29-25(36)4-3-20-11-22(42)12-27(28(20)29)39-10-5-24-26(17-39)37-31(44-19-33-7-2-9-41(33)16-21(35)13-33)38-30(24)40-8-1-6-32(18-40)14-23(43)15-32;33-28-23(35)4-3-19-11-21(42)12-25(27(19)28)39-10-5-22-24(16-39)36-30(44-18-32-7-2-9-41(32)15-20(34)13-32)37-29(22)40-8-1-6-31(17-40)14-26(43)38-31;1-20-14-32(8-3-10-41(32)15-20)19-45-30-36-25-16-39(26-13-22(42)12-21-4-5-24(34)28(33)27(21)26)11-6-23(25)29(37-30)40-9-2-7-31(18-40)17-35-46(43,44)38-31;1-20-13-32(6-2-7-39(32)14-20)19-43-31-35-26-16-37(27-12-23(41)11-22-3-4-25(34)29(33)28(22)27)8-5-24(26)30(36-31)38-9-10-42-18-21(15-38)17-40/h3-4,11-12,21,23,42-43H,1-2,5-10,13-19H2;3-4,11-12,20,42H,1-2,5-10,13-18H2,(H,38,43);4-5,12-13,20,35,38,42H,2-3,6-11,14-19H2,1H3;3-4,11-12,20-21,40-41H,2,5-10,13-19H2,1H3/t21-,23?,32?,33+;2*20-,31?,32+;20-,21?,32+/m1111/s1.
What are the key properties of 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 2535.64 g/mol, XLogP of 18.00, 21 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol;5-chloro-6-fluoro-4-[4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;6-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol;8-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 165084528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).