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

C27H41N3O3 — CID 28962990

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

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 28962990) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• PubChem CID: 28962990
• Molecular Formula: C27H41N3O3
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.31
• IUPAC Name: N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• SMILES: CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)CC1
• InChI: InChI=1S/C27H41N3O3/c1-17-9-15-30(16-10-17)26(33)18(2)21-5-11-27(4)12-6-22(19(3)23(27)24(21)31)29-25(32)20-7-13-28-14-8-20/h7-8,13-14,17-19,21-24,31H,5-6,9-12,15-16H2,1-4H3,(H,29,32)/t18-,19+,21-,22-,23+,24-,27-/m0/s1
• InChIKey: LGIDDGJQRFCDMS-GDQGXXANSA-N
• XLogP: 3.90
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 28962990) is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-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,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)CC1.

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

The InChIKey is LGIDDGJQRFCDMS-GDQGXXANSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-17-9-15-30(16-10-17)26(33)18(2)21-5-11-27(4)12-6-22(19(3)23(27)24(21)31)29-25(32)20-7-13-28-14-8-20/h7-8,13-14,17-19,21-24,31H,5-6,9-12,15-16H2,1-4H3,(H,29,32)/t18-,19+,21-,22-,23+,24-,27-/m0/s1.

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

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 28962990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).