(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol

C90H106Cl8N22O6 — CID 164949328

IUPAC(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2c(CO)nnc2c1-c1cccc(Cl)c1Cl.Cc1nc2c(-c3cccc(Cl)c3Cl)c(CO)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nnc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n12
InChIInChI=1S/2C23H27Cl2N5O2.2C22H26Cl2N6O/c1-13-21(26)23(12-32-13)6-8-29(9-7-23)18-10-15(11-31)19(22-27-14(2)28-30(18)22)16-4-3-5-17(24)20(16)25;1-13-10-18(29-8-6-23(7-9-29)12-32-14(2)21(23)26)30-17(11-31)27-28-22(30)19(13)15-4-3-5-16(24)20(15)25;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-28-27-13(2)30(17)21)14-4-3-5-15(23)19(14)24;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-27-13(2)28-30(17)21)14-4-3-5-15(23)19(14)24/h3-5,10,13,21,31H,6-9,11-12,26H2,1-2H3;3-5,10,14,21,31H,6-9,11-12,26H2,1-2H3;2*3-5,10,12,20H,6-9,11,25-26H2,1-2H3/t13-,21+;14-,21+;2*12-,20+/m0000/s1
InChIKeyAHPQMZIAYUWXDD-DQJSDBGZSA-N
MW1875.61 g/mol
LogP15.53
Rot. Bonds10

About (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol

(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 164949328) has the molecular formula C90H106Cl8N22O6 and a molecular weight of 1875.61 g/mol. Its IUPAC name is (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID164949328
Molecular FormulaC90H106Cl8N22O6
Molecular Weight1875.61 g/mol
Exact Mass1870.62
IUPAC Name(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2c(CO)nnc2c1-c1cccc(Cl)c1Cl.Cc1nc2c(-c3cccc(Cl)c3Cl)c(CO)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nnc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n12
InChIInChI=1S/2C23H27Cl2N5O2.2C22H26Cl2N6O/c1-13-21(26)23(12-32-13)6-8-29(9-7-23)18-10-15(11-31)19(22-27-14(2)28-30(18)22)16-4-3-5-17(24)20(16)25;1-13-10-18(29-8-6-23(7-9-29)12-32-14(2)21(23)26)30-17(11-31)27-28-22(30)19(13)15-4-3-5-16(24)20(15)25;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-28-27-13(2)30(17)21)14-4-3-5-15(23)19(14)24;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-27-13(2)28-30(17)21)14-4-3-5-15(23)19(14)24/h3-5,10,13,21,31H,6-9,11-12,26H2,1-2H3;3-5,10,14,21,31H,6-9,11-12,26H2,1-2H3;2*3-5,10,12,20H,6-9,11,25-26H2,1-2H3/t13-,21+;14-,21+;2*12-,20+/m0000/s1
InChIKeyAHPQMZIAYUWXDD-DQJSDBGZSA-N
XLogP15.53
TPSA367.22 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.61
LogP ≤ 515.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol (CID 164949328) is (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol is Cc1cc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2c(CO)nnc2c1-c1cccc(Cl)c1Cl.Cc1nc2c(-c3cccc(Cl)c3Cl)c(CO)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n2n1.Cc1nnc2c(-c3cccc(Cl)c3Cl)c(N)cc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n12.
What is the InChIKey of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is AHPQMZIAYUWXDD-DQJSDBGZSA-N. The full InChI is InChI=1S/2C23H27Cl2N5O2.2C22H26Cl2N6O/c1-13-21(26)23(12-32-13)6-8-29(9-7-23)18-10-15(11-31)19(22-27-14(2)28-30(18)22)16-4-3-5-17(24)20(16)25;1-13-10-18(29-8-6-23(7-9-29)12-32-14(2)21(23)26)30-17(11-31)27-28-22(30)19(13)15-4-3-5-16(24)20(15)25;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-28-27-13(2)30(17)21)14-4-3-5-15(23)19(14)24;1-12-20(26)22(11-31-12)6-8-29(9-7-22)17-10-16(25)18(21-27-13(2)28-30(17)21)14-4-3-5-15(23)19(14)24/h3-5,10,13,21,31H,6-9,11-12,26H2,1-2H3;3-5,10,14,21,31H,6-9,11-12,26H2,1-2H3;2*3-5,10,12,20H,6-9,11,25-26H2,1-2H3/t13-,21+;14-,21+;2*12-,20+/m0000/s1.
What are the key properties of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 1875.61 g/mol, XLogP of 15.53, 10 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol;[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 164949328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).