[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C29H36N2O4 — CID 67728953

IUPAC[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC)c3)C[C@H](N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1
InChIInChI=1S/C29H36N2O4/c1-5-15-31-16-14-29(23-12-9-13-25(17-23)34-4)19-24(18-27(26(29)20-31)35-21(2)32)30(3)28(33)22-10-7-6-8-11-22/h5-13,17,24,26-27H,1,14-16,18-20H2,2-4H3/t24-,26?,27?,29?/m1/s1
InChIKeyFDFUABJJGXLSMV-NHYQQWQZSA-N
MW476.62 g/mol
LogP4.31
Rot. Bonds7

About [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728953) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID67728953
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC)c3)C[C@H](N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1
InChIInChI=1S/C29H36N2O4/c1-5-15-31-16-14-29(23-12-9-13-25(17-23)34-4)19-24(18-27(26(29)20-31)35-21(2)32)30(3)28(33)22-10-7-6-8-11-22/h5-13,17,24,26-27H,1,14-16,18-20H2,2-4H3/t24-,26?,27?,29?/m1/s1
InChIKeyFDFUABJJGXLSMV-NHYQQWQZSA-N
XLogP4.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate with MolForge

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Related Compounds

[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 19071930
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991110
[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 57148000
[4a-(3-acetyloxyphenyl)-6-[benzoyl(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441294
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991581
[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728341
[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728453
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728692
[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728697
[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728324
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57261103
[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441373

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728953) is [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CCC2(c3cccc(OC)c3)C[C@H](N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1.
What is the InChIKey of [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is FDFUABJJGXLSMV-NHYQQWQZSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-15-31-16-14-29(23-12-9-13-25(17-23)34-4)19-24(18-27(26(29)20-31)35-21(2)32)30(3)28(33)22-10-7-6-8-11-22/h5-13,17,24,26-27H,1,14-16,18-20H2,2-4H3/t24-,26?,27?,29?/m1/s1.
What are the key properties of [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 476.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).