N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

C28H43N3O3 — CID 162805612

About N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (PubChem CID 162805612) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
• PubChem CID: 162805612
• Molecular Formula: C28H43N3O3
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.33
• IUPAC Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
• SMILES: C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccccn3)CC[C@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
• InChI: InChI=1S/C28H43N3O3/c1-18(26(33)30-17-21-11-7-8-16-29-21)22-12-14-28(3)15-13-23(19(2)24(28)25(22)32)31-27(34)20-9-5-4-6-10-20/h7-8,11,16,18-20,22-25,32H,4-6,9-10,12-15,17H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,22-,23-,24+,25-,28+/m0/s1
• InChIKey: NPUWURZQDBKWRG-NMDRQJJXSA-N
• XLogP: 4.22
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (CID 162805612) is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccccn3)CC[C@]2(C)CC[C@@H]1NC(=O)C1CCCCC1.

What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?

The InChIKey is NPUWURZQDBKWRG-NMDRQJJXSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-18(26(33)30-17-21-11-7-8-16-29-21)22-12-14-28(3)15-13-23(19(2)24(28)25(22)32)31-27(34)20-9-5-4-6-10-20/h7-8,11,16,18-20,22-25,32H,4-6,9-10,12-15,17H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,22-,23-,24+,25-,28+/m0/s1.

What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide has a molecular weight of 469.67 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 162805612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).