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

C25H30N2O4 — CID 19071812

IUPAC[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(NC(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2
InChIInChI=1S/C25H30N2O4/c1-18(28)31-25-12-11-21(26-23(30)19-7-4-3-5-8-19)16-24(25,13-14-27(2)17-25)20-9-6-10-22(29)15-20/h3-10,15,21,29H,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeyRCYJVWLYAAOFDS-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.25
Rot. Bonds4

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

[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 19071812) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID19071812
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(NC(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2
InChIInChI=1S/C25H30N2O4/c1-18(28)31-25-12-11-21(26-23(30)19-7-4-3-5-8-19)16-24(25,13-14-27(2)17-25)20-9-6-10-22(29)15-20/h3-10,15,21,29H,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeyRCYJVWLYAAOFDS-UHFFFAOYSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072110
[(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-methoxyphenyl)-2-methyl-6-(naphthalene-2-carbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336453
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57124200
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
[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-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
N-[(4aS,6S,8aR)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]naphthalene-2-carboxamide
CID 70340593
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339440
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
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662320

Frequently Asked Questions

What is the IUPAC name of [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 19071812) is [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)OC12CCC(NC(=O)c3ccccc3)CC1(c1cccc(O)c1)CCN(C)C2.
What is the InChIKey of [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is RCYJVWLYAAOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(28)31-25-12-11-21(26-23(30)19-7-4-3-5-8-19)16-24(25,13-14-27(2)17-25)20-9-6-10-22(29)15-20/h3-10,15,21,29H,11-14,16-17H2,1-2H3,(H,26,30).
What are the key properties of [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 422.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 19071812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).