(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide

C30H38N2O3 — CID 70341202

About (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide

(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide (PubChem CID 70341202) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
• PubChem CID: 70341202
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
• SMILES: COc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)/C=C/c2cccc(O)c2)C3)c1
• InChI: InChI=1S/C30H38N2O3/c1-31(29(34)14-11-22-5-3-7-27(33)17-22)26-13-12-25-21-32(20-23-9-10-23)16-15-30(25,19-26)24-6-4-8-28(18-24)35-2/h3-8,11,14,17-18,23,25-26,33H,9-10,12-13,15-16,19-21H2,1-2H3/b14-11+
• InChIKey: RCNNYZMBYMLYLW-SDNWHVSQSA-N
• XLogP: 5.09
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide (CID 70341202) is (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The canonical SMILES for (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide is COc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)/C=C/c2cccc(O)c2)C3)c1.

What is the InChIKey of (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The InChIKey is RCNNYZMBYMLYLW-SDNWHVSQSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-31(29(34)14-11-22-5-3-7-27(33)17-22)26-13-12-25-21-32(20-23-9-10-23)16-15-30(25,19-26)24-6-4-8-28(18-24)35-2/h3-8,11,14,17-18,23,25-26,33H,9-10,12-13,15-16,19-21H2,1-2H3/b14-11+.

What are the key properties of (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

(E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide has a molecular weight of 474.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 70341202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).