(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H26ClN3O4 — CID 93148378

IUPAC(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(Cl)cc1)N(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C26H26ClN3O4/c1-33-23-14-18-12-13-30(26(32)29-20-6-4-3-5-7-20)22(21(18)15-24(23)34-2)16-28-25(31)17-8-10-19(27)11-9-17/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyWTOLKJMWSXLTBC-QFIPXVFZSA-N
MW479.96 g/mol
LogP4.92
Rot. Bonds6

About (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93148378) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93148378
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(Cl)cc1)N(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C26H26ClN3O4/c1-33-23-14-18-12-13-30(26(32)29-20-6-4-3-5-7-20)22(21(18)15-24(23)34-2)16-28-25(31)17-8-10-19(27)11-9-17/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyWTOLKJMWSXLTBC-QFIPXVFZSA-N
XLogP4.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

1-[(furan-2-carbonylamino)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825730
(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148373
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93148378) is (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(Cl)cc1)N(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WTOLKJMWSXLTBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-33-23-14-18-12-13-30(26(32)29-20-6-4-3-5-7-20)22(21(18)15-24(23)34-2)16-28-25(31)17-8-10-19(27)11-9-17/h3-11,14-15,22H,12-13,16H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1.
What are the key properties of (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93148378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).