N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

C30H41N3O5 — CID 95222838

About N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 95222838) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
• PubChem CID: 95222838
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC
• InChI: InChI=1S/C30H41N3O5/c1-18(28(35)32-17-20-9-10-24(37-4)25(16-20)38-5)21-11-13-30(3)14-12-22(19(2)26(30)27(21)34)33-29(36)23-8-6-7-15-31-23/h6-10,15-16,18-19,21-22,26-27,34H,11-14,17H2,1-5H3,(H,32,35)(H,33,36)/t18-,19+,21+,22-,26+,27-,30-/m0/s1
• InChIKey: WQJXETVMYMEECV-KLVKEUCGSA-N
• XLogP: 3.97
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (CID 95222838) is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC.

What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?

The InChIKey is WQJXETVMYMEECV-KLVKEUCGSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-18(28(35)32-17-20-9-10-24(37-4)25(16-20)38-5)21-11-13-30(3)14-12-22(19(2)26(30)27(21)34)33-29(36)23-8-6-7-15-31-23/h6-10,15-16,18-19,21-22,26-27,34H,11-14,17H2,1-5H3,(H,32,35)(H,33,36)/t18-,19+,21+,22-,26+,27-,30-/m0/s1.

What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 95222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).