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

C29H34N2O5 — CID 42826152

IUPACN-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C29H34N2O5/c1-19(30-29(32)21-9-11-23(33-2)12-10-21)28-25-17-27(36-5)26(35-4)16-22(25)13-14-31(28)18-20-7-6-8-24(15-20)34-3/h6-12,15-17,19,28H,13-14,18H2,1-5H3,(H,30,32)
InChIKeyQKGFAZCECMEFEO-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.64
Rot. Bonds9

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

N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 42826152) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
PubChem CID42826152
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC NameN-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C29H34N2O5/c1-19(30-29(32)21-9-11-23(33-2)12-10-21)28-25-17-27(36-5)26(35-4)16-22(25)13-14-31(28)18-20-7-6-8-24(15-20)34-3/h6-12,15-17,19,28H,13-14,18H2,1-5H3,(H,30,32)
InChIKeyQKGFAZCECMEFEO-UHFFFAOYSA-N
XLogP4.64
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 93149524
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 93151335
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
CID 42826158
N-[(1S)-1-[(1S)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 98688522
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549
N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 93149505
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026

Frequently Asked Questions

What is the IUPAC name of N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide (CID 42826152) is N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)C2c3cc(OC)c(OC)cc3CCN2Cc2cccc(OC)c2)cc1.
What is the InChIKey of N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is QKGFAZCECMEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-19(30-29(32)21-9-11-23(33-2)12-10-21)28-25-17-27(36-5)26(35-4)16-22(25)13-14-31(28)18-20-7-6-8-24(15-20)34-3/h6-12,15-17,19,28H,13-14,18H2,1-5H3,(H,30,32).
What are the key properties of N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide?
N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 490.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 42826152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).