N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide

C24H30N2O3 — CID 19072086

IUPACN-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
SMILESCOc1cccc(C23CCN(C)CC2(O)CCC(NC(=O)c2ccccc2)C3)c1
InChIInChI=1S/C24H30N2O3/c1-26-14-13-23(19-9-6-10-21(15-19)29-2)16-20(11-12-24(23,28)17-26)25-22(27)18-7-4-3-5-8-18/h3-10,15,20,28H,11-14,16-17H2,1-2H3,(H,25,27)
InChIKeyQQQJAPHRJYZIPP-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.98
Rot. Bonds4

About N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide

N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide (PubChem CID 19072086) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
PubChem CID19072086
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
SMILESCOc1cccc(C23CCN(C)CC2(O)CCC(NC(=O)c2ccccc2)C3)c1
InChIInChI=1S/C24H30N2O3/c1-26-14-13-23(19-9-6-10-21(15-19)29-2)16-20(11-12-24(23,28)17-26)25-22(27)18-7-4-3-5-8-18/h3-10,15,20,28H,11-14,16-17H2,1-2H3,(H,25,27)
InChIKeyQQQJAPHRJYZIPP-UHFFFAOYSA-N
XLogP2.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
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
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072110
[(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
[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-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
N-[8a-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19071570
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812
[(4aS,6R,8aR)-6-benzamido-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337393
benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
CID 70336457
[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339012
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

Frequently Asked Questions

What is the IUPAC name of N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide?
The IUPAC name of N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide (CID 19072086) is N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide.
What is the SMILES notation for N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide?
The canonical SMILES for N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide is COc1cccc(C23CCN(C)CC2(O)CCC(NC(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide?
The InChIKey is QQQJAPHRJYZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-26-14-13-23(19-9-6-10-21(15-19)29-2)16-20(11-12-24(23,28)17-26)25-22(27)18-7-4-3-5-8-18/h3-10,15,20,28H,11-14,16-17H2,1-2H3,(H,25,27).
What are the key properties of N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide?
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide is sourced from PubChem (CID 19072086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).