N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C32H42Cl2N2O2 — CID 70336906

About N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 70336906) has the molecular formula C32H42Cl2N2O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• PubChem CID: 70336906
• Molecular Formula: C32H42Cl2N2O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• SMILES: COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C32H42Cl2N2O2/c1-22(2)19-36(31(37)16-24-9-12-29(33)30(34)15-24)27-11-10-26-21-35(20-23-7-8-23)14-13-32(26,18-27)25-5-4-6-28(17-25)38-3/h4-6,9,12,15,17,22-23,26-27H,7-8,10-11,13-14,16,18-21H2,1-3H3/t26-,27+,32+/m1/s1
• InChIKey: FAEOXKLJUXQVAV-CUJVHAHTSA-N
• XLogP: 7.25
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 70336906) is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

What is the InChIKey of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The InChIKey is FAEOXKLJUXQVAV-CUJVHAHTSA-N. The full InChI is InChI=1S/C32H42Cl2N2O2/c1-22(2)19-36(31(37)16-24-9-12-29(33)30(34)15-24)27-11-10-26-21-35(20-23-7-8-23)14-13-32(26,18-27)25-5-4-6-28(17-25)38-3/h4-6,9,12,15,17,22-23,26-27H,7-8,10-11,13-14,16,18-21H2,1-3H3/t26-,27+,32+/m1/s1.

What are the key properties of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 557.61 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 70336906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).