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

C27H30N2O4 — CID 93148347

IUPACN-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-31-22-11-9-20(10-12-22)27(30)28-17-24-23-16-26(33-3)25(32-2)15-21(23)13-14-29(24)18-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyCGJSAXVESLDUNR-DEOSSOPVSA-N
MW446.55 g/mol
LogP4.24
Rot. Bonds8

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

N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide (PubChem CID 93148347) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
PubChem CID93148347
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-31-22-11-9-20(10-12-22)27(30)28-17-24-23-16-26(33-3)25(32-2)15-21(23)13-14-29(24)18-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyCGJSAXVESLDUNR-DEOSSOPVSA-N
XLogP4.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 42826937
N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148357
3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 42826936
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
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
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
3-chloro-N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148314
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide (CID 93148347) is N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CCN2Cc2ccccc2)cc1.
What is the InChIKey of N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
The InChIKey is CGJSAXVESLDUNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-31-22-11-9-20(10-12-22)27(30)28-17-24-23-16-26(33-3)25(32-2)15-21(23)13-14-29(24)18-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,30)/t24-/m0/s1.
What are the key properties of N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide?
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 93148347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).