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

C28H34Cl2N2O3 — CID 70340197

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

N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 70340197) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• PubChem CID: 70340197
• Molecular Formula: C28H34Cl2N2O3
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• SMILES: COC12CC[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C28H34Cl2N2O3/c1-35-28-10-9-22(31-26(34)14-20-7-8-24(29)25(30)13-20)16-27(28,21-3-2-4-23(33)15-21)11-12-32(18-28)17-19-5-6-19/h2-4,7-8,13,15,19,22,33H,5-6,9-12,14,16-18H2,1H3,(H,31,34)/t22-,27?,28?/m0/s1
• InChIKey: PFDHJRQSXXWFPK-ZJOVHXHXSA-N
• XLogP: 5.35
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 70340197) is N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-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)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is COC12CC[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2.

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

The InChIKey is PFDHJRQSXXWFPK-ZJOVHXHXSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3/c1-35-28-10-9-22(31-26(34)14-20-7-8-24(29)25(30)13-20)16-27(28,21-3-2-4-23(33)15-21)11-12-32(18-28)17-19-5-6-19/h2-4,7-8,13,15,19,22,33H,5-6,9-12,14,16-18H2,1H3,(H,31,34)/t22-,27?,28?/m0/s1.

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

N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 517.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 70340197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).