N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

C29H38N2O3 — CID 56991581

IUPACN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC)C[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H38N2O3/c1-30(28(32)22-8-5-4-6-9-22)24-17-27(34-3)26-20-31(19-21-12-13-21)15-14-29(26,18-24)23-10-7-11-25(16-23)33-2/h4-11,16,21,24,26-27H,12-15,17-20H2,1-3H3/t24-,26+,27?,29+/m1/s1
InChIKeyMPICVVAUQQFQHJ-NKSNWLFFSA-N
MW462.63 g/mol
LogP4.61
Rot. Bonds7

About N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (PubChem CID 56991581) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
PubChem CID56991581
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC NameN-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC)C[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H38N2O3/c1-30(28(32)22-8-5-4-6-9-22)24-17-27(34-3)26-20-31(19-21-12-13-21)15-14-29(26,18-24)23-10-7-11-25(16-23)33-2/h4-11,16,21,24,26-27H,12-15,17-20H2,1-3H3/t24-,26+,27?,29+/m1/s1
InChIKeyMPICVVAUQQFQHJ-NKSNWLFFSA-N
XLogP4.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 57148000
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
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 56991110
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
[(6S)-6-[benzoyl(methyl)amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728953
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
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 56999125
N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 67729040
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 67728063
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728108
[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 19071930

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (CID 56991581) is N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC)C[C@@H](N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is MPICVVAUQQFQHJ-NKSNWLFFSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-30(28(32)22-8-5-4-6-9-22)24-17-27(34-3)26-20-31(19-21-12-13-21)15-14-29(26,18-24)23-10-7-11-25(16-23)33-2/h4-11,16,21,24,26-27H,12-15,17-20H2,1-3H3/t24-,26+,27?,29+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 462.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 56991581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).