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

C31H43N3O5 — CID 45361563

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

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 45361563) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• PubChem CID: 45361563
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@@H](C)C2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC
• InChI: InChI=1S/C31H43N3O5/c1-19(29(36)33-17-10-21-6-7-25(38-4)26(18-21)39-5)23-8-13-31(3)14-9-24(20(2)27(31)28(23)35)34-30(37)22-11-15-32-16-12-22/h6-7,11-12,15-16,18-20,23-24,27-28,35H,8-10,13-14,17H2,1-5H3,(H,33,36)(H,34,37)/t19-,20+,23?,24-,27+,28-,31-/m0/s1
• InChIKey: IAOHFPNSOUAQPO-ZYQBNRQHSA-N
• XLogP: 4.02
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 45361563) is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is COc1ccc(CCNC(=O)[C@@H](C)C2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC.

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

The InChIKey is IAOHFPNSOUAQPO-ZYQBNRQHSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-19(29(36)33-17-10-21-6-7-25(38-4)26(18-21)39-5)23-8-13-31(3)14-9-24(20(2)27(31)28(23)35)34-30(37)22-11-15-32-16-12-22/h6-7,11-12,15-16,18-20,23-24,27-28,35H,8-10,13-14,17H2,1-5H3,(H,33,36)(H,34,37)/t19-,20+,23?,24-,27+,28-,31-/m0/s1.

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

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 45361563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).