N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

C27H40N2O3 — CID 163087437

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

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (PubChem CID 163087437) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
• PubChem CID: 163087437
• Molecular Formula: C27H40N2O3
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.30
• IUPAC Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
• SMILES: C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCCCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C27H40N2O3/c1-18(26(32)29-16-8-5-9-17-29)21-12-14-27(3)15-13-22(19(2)23(27)24(21)30)28-25(31)20-10-6-4-7-11-20/h4,6-7,10-11,18-19,21-24,30H,5,8-9,12-17H2,1-3H3,(H,28,31)/t18-,19-,21-,22-,23+,24-,27+/m0/s1
• InChIKey: XQFVJXYKFNOAAJ-OIMMZNQQSA-N
• XLogP: 4.26
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?

The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (CID 163087437) is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.

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

The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCCCC3)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-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?

The InChIKey is XQFVJXYKFNOAAJ-OIMMZNQQSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-18(26(32)29-16-8-5-9-17-29)21-12-14-27(3)15-13-22(19(2)23(27)24(21)30)28-25(31)20-10-6-4-7-11-20/h4,6-7,10-11,18-19,21-24,30H,5,8-9,12-17H2,1-3H3,(H,28,31)/t18-,19-,21-,22-,23+,24-,27+/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-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide has a molecular weight of 440.63 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is sourced from PubChem (CID 163087437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).