N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide

C31H41NO4 — CID 90280737

About N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide

N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide (PubChem CID 90280737) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide
• PubChem CID: 90280737
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide
• SMILES: COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@H](NC(=O)c3cccc(C)c3)C[C@H]3C(C)(C)CCC[C@]23C)c1
• InChI: InChI=1S/C31H41NO4/c1-19-10-8-11-21(14-19)29(34)32-25-18-26-30(3,4)12-9-13-31(26,5)27(20(25)2)28(33)22-15-23(35-6)17-24(16-22)36-7/h8,10-11,14-17,20,25-27H,9,12-13,18H2,1-7H3,(H,32,34)/t20-,25-,26+,27-,31+/m1/s1
• InChIKey: HNSXTGZXVKMRIC-HXEJGHFOSA-N
• XLogP: 6.48
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide (CID 90280737) is N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide is COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@H](NC(=O)c3cccc(C)c3)C[C@H]3C(C)(C)CCC[C@]23C)c1.

What is the InChIKey of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide?

The InChIKey is HNSXTGZXVKMRIC-HXEJGHFOSA-N. The full InChI is InChI=1S/C31H41NO4/c1-19-10-8-11-21(14-19)29(34)32-25-18-26-30(3,4)12-9-13-31(26,5)27(20(25)2)28(33)22-15-23(35-6)17-24(16-22)36-7/h8,10-11,14-17,20,25-27H,9,12-13,18H2,1-7H3,(H,32,34)/t20-,25-,26+,27-,31+/m1/s1.

What are the key properties of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide?

N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide has a molecular weight of 491.67 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 90280737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).