N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

C25H32N2O2 — CID 67668859

IUPACN-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(C)CC2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C25H32N2O2/c1-26-15-14-25(20-10-7-11-23(16-20)29-3)17-22(13-12-21(25)18-26)27(2)24(28)19-8-5-4-6-9-19/h4-11,16,21-22H,12-15,17-18H2,1-3H3/t21?,22-,25?/m1/s1
InChIKeyXBYQZFNWQKNESV-SMCIBBBJSA-N
MW392.54 g/mol
LogP4.21
Rot. Bonds4

About N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (PubChem CID 67668859) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
PubChem CID67668859
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC NameN-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESCOc1cccc(C23CCN(C)CC2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C25H32N2O2/c1-26-15-14-25(20-10-7-11-23(16-20)29-3)17-22(13-12-21(25)18-26)27(2)24(28)19-8-5-4-6-9-19/h4-11,16,21-22H,12-15,17-18H2,1-3H3/t21?,22-,25?/m1/s1
InChIKeyXBYQZFNWQKNESV-SMCIBBBJSA-N
XLogP4.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
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,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-[(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-[8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylnaphthalene-2-carboxamide
CID 67728354
N-[(6S)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methylbenzamide
CID 70337930
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
[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728341
[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728453
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (CID 67668859) is N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is COc1cccc(C23CCN(C)CC2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is XBYQZFNWQKNESV-SMCIBBBJSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-26-15-14-25(20-10-7-11-23(16-20)29-3)17-22(13-12-21(25)18-26)27(2)24(28)19-8-5-4-6-9-19/h4-11,16,21-22H,12-15,17-18H2,1-3H3/t21?,22-,25?/m1/s1.
What are the key properties of N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 392.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 67668859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).