[2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H38Cl2N2O4 — CID 70337326

About [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70337326) has the molecular formula C31H38Cl2N2O4 and a molecular weight of 573.56 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 70337326
• Molecular Formula: C31H38Cl2N2O4
• Molecular Weight: 573.56 g/mol
• Exact Mass: 572.22
• IUPAC Name: [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: COc1cccc(C23CCN(CC4CC4)CC2(OC(C)=O)CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C31H38Cl2N2O4/c1-21(36)39-31-12-11-25(34(2)29(37)16-23-9-10-27(32)28(33)15-23)18-30(31,24-5-4-6-26(17-24)38-3)13-14-35(20-31)19-22-7-8-22/h4-6,9-10,15,17,22,25H,7-8,11-14,16,18-20H2,1-3H3
• InChIKey: LJWLVHNQSTZILY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70337326) is [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

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

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

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

The InChIKey is LJWLVHNQSTZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N2O4/c1-21(36)39-31-12-11-25(34(2)29(37)16-23-9-10-27(32)28(33)15-23)18-30(31,24-5-4-6-26(17-24)38-3)13-14-35(20-31)19-22-7-8-22/h4-6,9-10,15,17,22,25H,7-8,11-14,16,18-20H2,1-3H3.

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

[2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 573.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70337326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).