6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H22ClN5O4S — CID 169423349

IUPAC6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ncc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)[nH]1
InChIInChI=1S/C25H22ClN5O4S/c1-14-28-10-17(29-14)12-31-13-22(21-8-16(26)3-5-20(21)25(31)33)24(32)30-23-11-27-9-15-7-18(36(2,34)35)4-6-19(15)23/h3-11,22H,12-13H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyTVVGZMBWZVGZNA-UHFFFAOYSA-N
MW524.00 g/mol
LogP3.70
Rot. Bonds5

About 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423349) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423349
Molecular FormulaC25H22ClN5O4S
Molecular Weight524.00 g/mol
Exact Mass523.11
IUPAC Name6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ncc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)[nH]1
InChIInChI=1S/C25H22ClN5O4S/c1-14-28-10-17(29-14)12-31-13-22(21-8-16(26)3-5-20(21)25(31)33)24(32)30-23-11-27-9-15-7-18(36(2,34)35)4-6-19(15)23/h3-11,22H,12-13H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyTVVGZMBWZVGZNA-UHFFFAOYSA-N
XLogP3.70
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423349) is 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1ncc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)[nH]1.
What is the InChIKey of 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is TVVGZMBWZVGZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-14-28-10-17(29-14)12-31-13-22(21-8-16(26)3-5-20(21)25(31)33)24(32)30-23-11-27-9-15-7-18(36(2,34)35)4-6-19(15)23/h3-11,22H,12-13H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2-methyl-1H-imidazol-5-yl)methyl]-N-(7-methylsulfonylisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).