N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H28ClN3O4 — CID 73258919

IUPACN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C(=O)Nc1ccc(Cl)cc1)C(C)C)CC2
InChIInChI=1S/C23H28ClN3O4/c1-14(2)21(22(28)25-18-7-5-17(24)6-8-18)26-23(29)27-10-9-15-11-19(30-3)20(31-4)12-16(15)13-27/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRIWKHPOJWZGWSX-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.09
Rot. Bonds6

About N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 73258919) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID73258919
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NC(C(=O)Nc1ccc(Cl)cc1)C(C)C)CC2
InChIInChI=1S/C23H28ClN3O4/c1-14(2)21(22(28)25-18-7-5-17(24)6-8-18)26-23(29)27-10-9-15-11-19(30-3)20(31-4)12-16(15)13-27/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRIWKHPOJWZGWSX-UHFFFAOYSA-N
XLogP4.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
CID 108986337
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 8513659
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 55809497
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 73258919) is N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NC(C(=O)Nc1ccc(Cl)cc1)C(C)C)CC2.
What is the InChIKey of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RIWKHPOJWZGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-14(2)21(22(28)25-18-7-5-17(24)6-8-18)26-23(29)27-10-9-15-11-19(30-3)20(31-4)12-16(15)13-27/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 73258919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).