benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate

C27H34N2O4 — CID 70336457

IUPACbenzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
SMILESC=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)OCc3ccccc3)CCC2(O)C1
InChIInChI=1S/C27H34N2O4/c1-3-15-29-16-14-26(22-10-7-11-24(17-22)32-2)18-23(12-13-27(26,31)20-29)28-25(30)33-19-21-8-5-4-6-9-21/h3-11,17,23,31H,1,12-16,18-20H2,2H3,(H,28,30)
InChIKeyKVQMQCWRUXAIJT-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.03
Rot. Bonds7

About benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate

benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate (PubChem CID 70336457) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
PubChem CID70336457
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namebenzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
SMILESC=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)OCc3ccccc3)CCC2(O)C1
InChIInChI=1S/C27H34N2O4/c1-3-15-29-16-14-26(22-10-7-11-24(17-22)32-2)18-23(12-13-27(26,31)20-29)28-25(30)33-19-21-8-5-4-6-9-21/h3-11,17,23,31H,1,12-16,18-20H2,2H3,(H,28,30)
InChIKeyKVQMQCWRUXAIJT-UHFFFAOYSA-N
XLogP4.03
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate with MolForge

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Related Compounds

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 18662118
benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 57160452
[3-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 18662086
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70341103
[3-[8a-hydroxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339893
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211848
(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662125

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate?
The IUPAC name of benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate (CID 70336457) is benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate is C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)OCc3ccccc3)CCC2(O)C1.
What is the InChIKey of benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate?
The InChIKey is KVQMQCWRUXAIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-15-29-16-14-26(22-10-7-11-24(17-22)32-2)18-23(12-13-27(26,31)20-29)28-25(30)33-19-21-8-5-4-6-9-21/h3-11,17,23,31H,1,12-16,18-20H2,2H3,(H,28,30).
What are the key properties of benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate?
benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate is sourced from PubChem (CID 70336457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).