N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide

C28H32N2O4 — CID 93148357

IUPACN-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2C)cc1
InChIInChI=1S/C28H32N2O4/c1-19-7-5-6-8-22(19)18-30-14-13-21-15-26(33-3)27(34-4)16-24(21)25(30)17-29-28(31)20-9-11-23(32-2)12-10-20/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,29,31)/t25-/m1/s1
InChIKeyZHHGQZRTDHZJNM-RUZDIDTESA-N
MW460.57 g/mol
LogP4.55
Rot. Bonds8

About N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide

N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide (PubChem CID 93148357) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
PubChem CID93148357
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2C)cc1
InChIInChI=1S/C28H32N2O4/c1-19-7-5-6-8-22(19)18-30-14-13-21-15-26(33-3)27(34-4)16-24(21)25(30)17-29-28(31)20-9-11-23(32-2)12-10-20/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,29,31)/t25-/m1/s1
InChIKeyZHHGQZRTDHZJNM-RUZDIDTESA-N
XLogP4.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 42826937
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 42826936
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
3-chloro-N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148314
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide
CID 24717265

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide (CID 93148357) is N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2C)cc1.
What is the InChIKey of N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The InChIKey is ZHHGQZRTDHZJNM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19-7-5-6-8-22(19)18-30-14-13-21-15-26(33-3)27(34-4)16-24(21)25(30)17-29-28(31)20-9-11-23(32-2)12-10-20/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,29,31)/t25-/m1/s1.
What are the key properties of N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide has a molecular weight of 460.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 93148357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).