[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C28H34N2O4 — CID 70339148

IUPAC[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CCC2(OC)C1
InChIInChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(18-23)34-21(2)31)19-24(13-14-28(27,20-30)33-3)29-26(32)22-9-6-5-7-10-22/h4-12,18,24H,1,13-17,19-20H2,2-3H3,(H,29,32)/t24-,27?,28?/m0/s1
InChIKeyXVZCDIHHLYRJJE-DPOXTQSCSA-N
MW462.59 g/mol
LogP4.11
Rot. Bonds7

About [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339148) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID70339148
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CCC2(OC)C1
InChIInChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(18-23)34-21(2)31)19-24(13-14-28(27,20-30)33-3)29-26(32)22-9-6-5-7-10-22/h4-12,18,24H,1,13-17,19-20H2,2-3H3,(H,29,32)/t24-,27?,28?/m0/s1
InChIKeyXVZCDIHHLYRJJE-DPOXTQSCSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6R)-8a-acetyloxy-6-benzamido-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340424
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
[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
[3-[(6R)-6-benzamido-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339699
[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441417
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192
[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
[3-[(4aS,6S,8aR)-8a-methoxy-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662156
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
[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57086173
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728971

Frequently Asked Questions

What is the IUPAC name of [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70339148) is [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CCC2(OC)C1.
What is the InChIKey of [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is XVZCDIHHLYRJJE-DPOXTQSCSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-16-30-17-15-27(23-11-8-12-25(18-23)34-21(2)31)19-24(13-14-28(27,20-30)33-3)29-26(32)22-9-6-5-7-10-22/h4-12,18,24H,1,13-17,19-20H2,2-3H3,(H,29,32)/t24-,27?,28?/m0/s1.
What are the key properties of [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 462.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).