(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C35H41F2N5O4 — CID 175977619

IUPAC(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@@H](COC)CC6)nc4c3F)c12
InChIInChI=1S/C35H41F2N5O4/c1-4-24-27(36)8-7-21-15-23(43)16-25(28(21)24)30-29(37)31-26(17-38-30)32(41-13-5-10-34(2,44)19-41)40-33(39-31)46-20-35-11-6-14-42(35)22(9-12-35)18-45-3/h7-8,15-17,22,43-44H,4-6,9-14,18-20H2,1-3H3/t22-,34-,35+/m1/s1
InChIKeyNJLDEFMYFKBNGN-VEMFTILHSA-N
MW633.74 g/mol
LogP5.76
Rot. Bonds8

About (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175977619) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175977619
Molecular FormulaC35H41F2N5O4
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Name(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@@H](COC)CC6)nc4c3F)c12
InChIInChI=1S/C35H41F2N5O4/c1-4-24-27(36)8-7-21-15-23(43)16-25(28(21)24)30-29(37)31-26(17-38-30)32(41-13-5-10-34(2,44)19-41)40-33(39-31)46-20-35-11-6-14-42(35)22(9-12-35)18-45-3/h7-8,15-17,22,43-44H,4-6,9-14,18-20H2,1-3H3/t22-,34-,35+/m1/s1
InChIKeyNJLDEFMYFKBNGN-VEMFTILHSA-N
XLogP5.76
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3S,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535155
(3R)-1-[2-[[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176890196
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175744919
(3R)-1-[2-[[(3R,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-ethyl-7-fluoro-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535028
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169000067
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
(3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176968741
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
[(3R,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 176740143
1-[2-[[1-(2,6-dimethyloxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176661995
[(3R,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 176740094

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 175977619) is (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@@H](COC)CC6)nc4c3F)c12.
What is the InChIKey of (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is NJLDEFMYFKBNGN-VEMFTILHSA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-4-24-27(36)8-7-21-15-23(43)16-25(28(21)24)30-29(37)31-26(17-38-30)32(41-13-5-10-34(2,44)19-41)40-33(39-31)46-20-35-11-6-14-42(35)22(9-12-35)18-45-3/h7-8,15-17,22,43-44H,4-6,9-14,18-20H2,1-3H3/t22-,34-,35+/m1/s1.
What are the key properties of (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 633.74 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 175977619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).