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

C27H29ClN2O4 — CID 42826936

IUPAC3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCc3cc(OC)c(OC)cc3C2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H29ClN2O4/c1-32-22-9-7-18(8-10-22)17-30-12-11-19-14-25(33-2)26(34-3)15-23(19)24(30)16-29-27(31)20-5-4-6-21(28)13-20/h4-10,13-15,24H,11-12,16-17H2,1-3H3,(H,29,31)
InChIKeyHRGLGGATFAMXJT-UHFFFAOYSA-N
MW480.99 g/mol
LogP4.90
Rot. Bonds8

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

3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide (PubChem CID 42826936) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
PubChem CID42826936
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCc3cc(OC)c(OC)cc3C2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H29ClN2O4/c1-32-22-9-7-18(8-10-22)17-30-12-11-19-14-25(33-2)26(34-3)15-23(19)24(30)16-29-27(31)20-5-4-6-21(28)13-20/h4-10,13-15,24H,11-12,16-17H2,1-3H3,(H,29,31)
InChIKeyHRGLGGATFAMXJT-UHFFFAOYSA-N
XLogP4.90
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide with MolForge

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Related Compounds

3-chloro-N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148314
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-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
N-[[(1S)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148357
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
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
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylpropanamide
CID 46144842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide (CID 42826936) is 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide is COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
The InChIKey is HRGLGGATFAMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-32-22-9-7-18(8-10-22)17-30-12-11-19-14-25(33-2)26(34-3)15-23(19)24(30)16-29-27(31)20-5-4-6-21(28)13-20/h4-10,13-15,24H,11-12,16-17H2,1-3H3,(H,29,31).
What are the key properties of 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide?
3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide has a molecular weight of 480.99 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide is sourced from PubChem (CID 42826936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).