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

C30H36Cl2N2O4 — CID 70339172

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

[(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70339172) has the molecular formula C30H36Cl2N2O4 and a molecular weight of 559.53 g/mol. Its IUPAC name is [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 70339172
• Molecular Formula: C30H36Cl2N2O4
• Molecular Weight: 559.53 g/mol
• Exact Mass: 558.21
• IUPAC Name: [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: COc1cccc(C23CCN(CC4CC4)CC2(OC(C)=O)CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C30H36Cl2N2O4/c1-20(35)38-30-11-10-24(33-28(36)15-22-8-9-26(31)27(32)14-22)17-29(30,23-4-3-5-25(16-23)37-2)12-13-34(19-30)18-21-6-7-21/h3-5,8-9,14,16,21,24H,6-7,10-13,15,17-19H2,1-2H3,(H,33,36)/t24-,29?,30?/m0/s1
• InChIKey: MXZIKSBKSRUFES-VDOPKETPSA-N
• XLogP: 5.57
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70339172) is [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

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

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

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

The InChIKey is MXZIKSBKSRUFES-VDOPKETPSA-N. The full InChI is InChI=1S/C30H36Cl2N2O4/c1-20(35)38-30-11-10-24(33-28(36)15-22-8-9-26(31)27(32)14-22)17-29(30,23-4-3-5-25(16-23)37-2)12-13-34(19-30)18-21-6-7-21/h3-5,8-9,14,16,21,24H,6-7,10-13,15,17-19H2,1-2H3,(H,33,36)/t24-,29?,30?/m0/s1.

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

[(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 559.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).