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

C32H38N2O3 — CID 70336383

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (PubChem CID 70336383) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
• PubChem CID: 70336383
• Molecular Formula: C32H38N2O3
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.29
• IUPAC Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
• SMILES: COC12CCC(N(C)C(=O)c3ccc4ccccc4c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C32H38N2O3/c1-33(30(36)26-13-12-24-6-3-4-7-25(24)18-26)28-14-15-32(37-2)22-34(21-23-10-11-23)17-16-31(32,20-28)27-8-5-9-29(35)19-27/h3-9,12-13,18-19,23,28,35H,10-11,14-17,20-22H2,1-2H3
• InChIKey: LFNRDUJALYOPLV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide (CID 70336383) is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is COC12CCC(N(C)C(=O)c3ccc4ccccc4c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2.

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

The InChIKey is LFNRDUJALYOPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-33(30(36)26-13-12-24-6-3-4-7-25(24)18-26)28-14-15-32(37-2)22-34(21-23-10-11-23)17-16-31(32,20-28)27-8-5-9-29(35)19-27/h3-9,12-13,18-19,23,28,35H,10-11,14-17,20-22H2,1-2H3.

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 70336383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).