[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C28H34N2O4 — CID 19072030

IUPAC[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)c3ccccc3)CCC2(OC(C)=O)C1
InChIInChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(32)18-23)19-24(13-14-28(27,20-30)34-21(2)31)29(3)26(33)22-9-6-5-7-10-22/h4-12,18,24,32H,1,13-17,19-20H2,2-3H3
InChIKeyFHCBNMHWIIMQLM-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.15
Rot. Bonds6

About [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 19072030) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID19072030
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)c3ccccc3)CCC2(OC(C)=O)C1
InChIInChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(32)18-23)19-24(13-14-28(27,20-30)34-21(2)31)29(3)26(33)22-9-6-5-7-10-22/h4-12,18,24,32H,1,13-17,19-20H2,2-3H3
InChIKeyFHCBNMHWIIMQLM-UHFFFAOYSA-N
XLogP4.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4a-(3-hydroxyphenyl)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339486
[3-[(4aS,6R,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57311912
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-6-[3-(3-methoxyphenyl)prop-2-enoyl-methylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336911
[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339751
[3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70337471
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
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-(2-methylpropyl)benzamide
CID 18662180
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 70340793
[4a-(3-hydroxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336783
[6-[benzoyl(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071724
[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57237582

Frequently Asked Questions

What is the IUPAC name of [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 19072030) is [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)c3ccccc3)CCC2(OC(C)=O)C1.
What is the InChIKey of [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is FHCBNMHWIIMQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(32)18-23)19-24(13-14-28(27,20-30)34-21(2)31)29(3)26(33)22-9-6-5-7-10-22/h4-12,18,24,32H,1,13-17,19-20H2,2-3H3.
What are the key properties of [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 462.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[benzoyl(methyl)amino]-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 19072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).