benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate

C28H36N2O4 — CID 70340388

About benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate

benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate (PubChem CID 70340388) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate
• PubChem CID: 70340388
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)OCc3ccccc3)CC[C@]2(OC)C1
• InChI: InChI=1S/C28H36N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(31)18-23)19-24(13-14-28(27,21-30)33-3)29(2)26(32)34-20-22-9-6-5-7-10-22/h4-12,18,24,31H,1,13-17,19-21H2,2-3H3/t24-,27+,28+/m1/s1
• InChIKey: NMUQVBZCRRFWLF-KGPYPHOUSA-N
• XLogP: 4.73
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate (CID 70340388) is benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate.

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

The canonical SMILES for benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)OCc3ccccc3)CC[C@]2(OC)C1.

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

The InChIKey is NMUQVBZCRRFWLF-KGPYPHOUSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(31)18-23)19-24(13-14-28(27,21-30)33-3)29(2)26(32)34-20-22-9-6-5-7-10-22/h4-12,18,24,31H,1,13-17,19-21H2,2-3H3/t24-,27+,28+/m1/s1.

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

benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate has a molecular weight of 464.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 70340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).