N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

C29H36Cl2N2O3 — CID 70340740

About N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 70340740) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• PubChem CID: 70340740
• Molecular Formula: C29H36Cl2N2O3
• Molecular Weight: 531.52 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• SMILES: COc1cccc(C23CCN(CC4CC4)CC2(OC)CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C29H36Cl2N2O3/c1-35-24-5-3-4-22(16-24)28-12-13-33(18-20-6-7-20)19-29(28,36-2)11-10-23(17-28)32-27(34)15-21-8-9-25(30)26(31)14-21/h3-5,8-9,14,16,20,23H,6-7,10-13,15,17-19H2,1-2H3,(H,32,34)/t23-,28?,29?/m0/s1
• InChIKey: NZMDVCHVJVUXHO-SAVAPUMLSA-N
• XLogP: 5.65
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The IUPAC name of N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 70340740) is N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is COc1cccc(C23CCN(CC4CC4)CC2(OC)CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

What is the InChIKey of N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The InChIKey is NZMDVCHVJVUXHO-SAVAPUMLSA-N. The full InChI is InChI=1S/C29H36Cl2N2O3/c1-35-24-5-3-4-22(16-24)28-12-13-33(18-20-6-7-20)19-29(28,36-2)11-10-23(17-28)32-27(34)15-21-8-9-25(30)26(31)14-21/h3-5,8-9,14,16,20,23H,6-7,10-13,15,17-19H2,1-2H3,(H,32,34)/t23-,28?,29?/m0/s1.

What are the key properties of N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 531.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 70340740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).