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

C29H36Cl2N2O3 — CID 70339269

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

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 70339269) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
• PubChem CID: 70339269
• Molecular Formula: C29H36Cl2N2O3
• Molecular Weight: 531.52 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
• SMILES: CO[C@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C29H36Cl2N2O3/c1-32(27(35)15-21-8-9-25(30)26(31)14-21)23-10-11-29(36-2)19-33(18-20-6-7-20)13-12-28(29,17-23)22-4-3-5-24(34)16-22/h3-5,8-9,14,16,20,23,34H,6-7,10-13,15,17-19H2,1-2H3/t23-,28+,29+/m1/s1
• InChIKey: HPMWFTSOWMHTHB-MGONOCMRSA-N
• XLogP: 5.69
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 70339269) is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

What is the SMILES notation for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?

The canonical SMILES for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CO[C@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.

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

The InChIKey is HPMWFTSOWMHTHB-MGONOCMRSA-N. The full InChI is InChI=1S/C29H36Cl2N2O3/c1-32(27(35)15-21-8-9-25(30)26(31)14-21)23-10-11-29(36-2)19-33(18-20-6-7-20)13-12-28(29,17-23)22-4-3-5-24(34)16-22/h3-5,8-9,14,16,20,23,34H,6-7,10-13,15,17-19H2,1-2H3/t23-,28+,29+/m1/s1.

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

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 531.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 70339269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).