4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C28H38N8O2 — CID 130315629

IUPAC4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN[C@@]12CC(O)C[C@@H]1CN(c1cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc13)C2
InChIInChI=1S/C28H38N8O2/c1-29-28-16-23(37)15-20(28)17-35(18-28)24-5-4-12-36-25(24)31-27(32-36)30-21-8-6-19(7-9-21)26(38)34(3)22-10-13-33(2)14-11-22/h4-9,12,20,22-23,29,37H,10-11,13-18H2,1-3H3,(H,30,32)/t20-,23?,28-/m1/s1
InChIKeyLMEXGGAEUSVFIS-ACNUVLINSA-N
MW518.67 g/mol
LogP2.19
Rot. Bonds6

About 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 130315629) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID130315629
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Name4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN[C@@]12CC(O)C[C@@H]1CN(c1cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc13)C2
InChIInChI=1S/C28H38N8O2/c1-29-28-16-23(37)15-20(28)17-35(18-28)24-5-4-12-36-25(24)31-27(32-36)30-21-8-6-19(7-9-21)26(38)34(3)22-10-13-33(2)14-11-22/h4-9,12,20,22-23,29,37H,10-11,13-18H2,1-3H3,(H,30,32)/t20-,23?,28-/m1/s1
InChIKeyLMEXGGAEUSVFIS-ACNUVLINSA-N
XLogP2.19
TPSA101.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 130315629) is 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN[C@@]12CC(O)C[C@@H]1CN(c1cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc13)C2.
What is the InChIKey of 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LMEXGGAEUSVFIS-ACNUVLINSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-29-28-16-23(37)15-20(28)17-35(18-28)24-5-4-12-36-25(24)31-27(32-36)30-21-8-6-19(7-9-21)26(38)34(3)22-10-13-33(2)14-11-22/h4-9,12,20,22-23,29,37H,10-11,13-18H2,1-3H3,(H,30,32)/t20-,23?,28-/m1/s1.
What are the key properties of 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 518.67 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130315629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).