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

C29H40N2O3 — CID 67728262

IUPACN-[(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
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2C(OC)C[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H40N2O3/c1-21(2)19-31(28(32)22-10-7-6-8-11-22)24-17-27(34-5)26-20-30(3)15-14-29(26,18-24)23-12-9-13-25(16-23)33-4/h6-13,16,21,24,26-27H,14-15,17-20H2,1-5H3/t24-,26-,27?,29-/m0/s1
InChIKeyDWDBPPKMSZMKSI-ZOUJHHRCSA-N
MW464.65 g/mol
LogP4.86
Rot. Bonds7

About 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

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 (PubChem CID 67728262) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67728262
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC NameN-[(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
SMILESCOc1cccc([C@@]23CCN(C)C[C@H]2C(OC)C[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C29H40N2O3/c1-21(2)19-31(28(32)22-10-7-6-8-11-22)24-17-27(34-5)26-20-30(3)15-14-29(26,18-24)23-12-9-13-25(16-23)33-4/h6-13,16,21,24,26-27H,14-15,17-20H2,1-5H3/t24-,26-,27?,29-/m0/s1
InChIKeyDWDBPPKMSZMKSI-ZOUJHHRCSA-N
XLogP4.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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

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,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662500
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-[(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
[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
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
[6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728639
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
[4a-(3-acetyloxyphenyl)-6-[benzoyl(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441294
[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
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441193
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
CID 67728393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@]23CCN(C)C[C@H]2C(OC)C[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of 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?
The InChIKey is DWDBPPKMSZMKSI-ZOUJHHRCSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-21(2)19-31(28(32)22-10-7-6-8-11-22)24-17-27(34-5)26-20-30(3)15-14-29(26,18-24)23-12-9-13-25(16-23)33-4/h6-13,16,21,24,26-27H,14-15,17-20H2,1-5H3/t24-,26-,27?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67728262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).