[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

C29H36N2O4 — CID 57311912

IUPAC[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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)c3ccccc3)CC[C@]2(OC)C1
InChIInChI=1S/C29H36N2O4/c1-5-17-31-18-16-28(24-12-9-13-26(19-24)35-22(2)32)20-25(14-15-29(28,21-31)34-4)30(3)27(33)23-10-7-6-8-11-23/h5-13,19,25H,1,14-18,20-21H2,2-4H3/t25-,28+,29+/m1/s1
InChIKeyJYGNCLIEXGJPRW-IGBKUBFESA-N
MW476.62 g/mol
LogP4.45
Rot. Bonds7

About [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

[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 (PubChem CID 57311912) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID57311912
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name[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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)c3ccccc3)CC[C@]2(OC)C1
InChIInChI=1S/C29H36N2O4/c1-5-17-31-18-16-28(24-12-9-13-26(19-24)35-22(2)32)20-25(14-15-29(28,21-31)34-4)30(3)27(33)23-10-7-6-8-11-23/h5-13,19,25H,1,14-18,20-21H2,2-4H3/t25-,28+,29+/m1/s1
InChIKeyJYGNCLIEXGJPRW-IGBKUBFESA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-[(4aS,6S,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662617
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662167
[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
[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
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662165
[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340510
[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
N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
CID 70337930
[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
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
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57040879
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)c3ccccc3)CC[C@]2(OC)C1.
What is the InChIKey of [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?
The InChIKey is JYGNCLIEXGJPRW-IGBKUBFESA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-17-31-18-16-28(24-12-9-13-26(19-24)35-22(2)32)20-25(14-15-29(28,21-31)34-4)30(3)27(33)23-10-7-6-8-11-23/h5-13,19,25H,1,14-18,20-21H2,2-4H3/t25-,28+,29+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 476.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 57311912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).