N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide

C28H34N2O3 — CID 70339822

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide (PubChem CID 70339822) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
• PubChem CID: 70339822
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)C=Cc3cccc(O)c3)CC[C@@H]2C1
• InChI: InChI=1S/C28H34N2O3/c1-3-15-30-16-14-28(22-7-5-9-26(32)18-22)19-24(12-11-23(28)20-30)29(2)27(33)13-10-21-6-4-8-25(31)17-21/h3-10,13,17-18,23-24,31-32H,1,11-12,14-16,19-20H2,2H3/t23-,24-,28+/m1/s1
• InChIKey: ZXJMECMYFDHNRB-GKAFBRTNSA-N
• XLogP: 4.57
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide (CID 70339822) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide.

What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)C=Cc3cccc(O)c3)CC[C@@H]2C1.

What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

The InChIKey is ZXJMECMYFDHNRB-GKAFBRTNSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-15-30-16-14-28(22-7-5-9-26(32)18-22)19-24(12-11-23(28)20-30)29(2)27(33)13-10-21-6-4-8-25(31)17-21/h3-10,13,17-18,23-24,31-32H,1,11-12,14-16,19-20H2,2H3/t23-,24-,28+/m1/s1.

What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide?

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide has a molecular weight of 446.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 70339822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).