N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide

C28H38N2O2 — CID 18662500

IUPACN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C28H38N2O2/c1-21(2)19-30(27(31)22-9-6-5-7-10-22)25-14-13-24-20-29(3)16-15-28(24,18-25)23-11-8-12-26(17-23)32-4/h5-12,17,21,24-25H,13-16,18-20H2,1-4H3/t24-,25+,28+/m1/s1
InChIKeyCXAANZRXAMEZEZ-QQNWGBJXSA-N
MW434.62 g/mol
LogP5.24
Rot. Bonds6

About N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide (PubChem CID 18662500) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
PubChem CID18662500
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C28H38N2O2/c1-21(2)19-30(27(31)22-9-6-5-7-10-22)25-14-13-24-20-29(3)16-15-28(24,18-25)23-11-8-12-26(17-23)32-4/h5-12,17,21,24-25H,13-16,18-20H2,1-4H3/t24-,25+,28+/m1/s1
InChIKeyCXAANZRXAMEZEZ-QQNWGBJXSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 67728262
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
N-[(4aR,6S,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 67728411
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18662463
[3-[(4aR,6S,8aS)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339377
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 70340930
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70336906
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662125
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
CID 70338185
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
[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728707

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide (CID 18662500) is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide is COc1cccc([C@@]23CCN(C)C[C@H]2CC[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is CXAANZRXAMEZEZ-QQNWGBJXSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-21(2)19-30(27(31)22-9-6-5-7-10-22)25-14-13-24-20-29(3)16-15-28(24,18-25)23-11-8-12-26(17-23)32-4/h5-12,17,21,24-25H,13-16,18-20H2,1-4H3/t24-,25+,28+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide?
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 434.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 18662500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).