N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C28H26ClN3O3 — CID 24959938

IUPACN-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)cc4)C3)c2cc1OC
InChIInChI=1S/C28H26ClN3O3/c1-34-26-14-24-19(10-12-30-25(24)15-27(26)35-2)17-32-13-11-22-18(16-32)4-3-5-23(22)28(33)31-21-8-6-20(29)7-9-21/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,33)
InChIKeyXWNQESXAJNOPLY-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.72
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24959938) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24959938
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC NameN-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)cc4)C3)c2cc1OC
InChIInChI=1S/C28H26ClN3O3/c1-34-26-14-24-19(10-12-30-25(24)15-27(26)35-2)17-32-13-11-22-18(16-32)4-3-5-23(22)28(33)31-21-8-6-20(29)7-9-21/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,33)
InChIKeyXWNQESXAJNOPLY-UHFFFAOYSA-N
XLogP5.72
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24959938) is N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)cc4)C3)c2cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is XWNQESXAJNOPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-34-26-14-24-19(10-12-30-25(24)15-27(26)35-2)17-32-13-11-22-18(16-32)4-3-5-23(22)28(33)31-21-8-6-20(29)7-9-21/h3-10,12,14-15H,11,13,16-17H2,1-2H3,(H,31,33).
What are the key properties of N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24959938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).