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

C33H40N2O3 — CID 70337565

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

N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (PubChem CID 70337565) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
• PubChem CID: 70337565
• Molecular Formula: C33H40N2O3
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.30
• IUPAC Name: N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
• SMILES: COc1cccc(C23CCN(CC4CC4)CC2(OC)CCC(N(C)C(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C33H40N2O3/c1-34(31(36)27-14-13-25-7-4-5-8-26(25)19-27)29-15-16-33(38-3)23-35(22-24-11-12-24)18-17-32(33,21-29)28-9-6-10-30(20-28)37-2/h4-10,13-14,19-20,24,29H,11-12,15-18,21-23H2,1-3H3
• InChIKey: IPRZJYOATVEYHW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (CID 70337565) is N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is COc1cccc(C23CCN(CC4CC4)CC2(OC)CCC(N(C)C(=O)c2ccc4ccccc4c2)C3)c1.

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

The InChIKey is IPRZJYOATVEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-34(31(36)27-14-13-25-7-4-5-8-26(25)19-27)29-15-16-33(38-3)23-35(22-24-11-12-24)18-17-32(33,21-29)28-9-6-10-30(20-28)37-2/h4-10,13-14,19-20,24,29H,11-12,15-18,21-23H2,1-3H3.

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

N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 512.69 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 70337565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).