6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide

C24H21ClN4O2 — CID 156906156

IUPAC6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1
InChIInChI=1S/C24H21ClN4O2/c1-15-27-7-8-29(15)14-16-2-4-19-17(10-16)12-26-13-22(19)28-24(30)20-6-9-31-23-5-3-18(25)11-21(20)23/h2-5,7-8,10-13,20H,6,9,14H2,1H3,(H,28,30)
InChIKeyJNXYXEFKJGHSML-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.95
Rot. Bonds4

About 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide

6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156906156) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID156906156
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1
InChIInChI=1S/C24H21ClN4O2/c1-15-27-7-8-29(15)14-16-2-4-19-17(10-16)12-26-13-22(19)28-24(30)20-6-9-31-23-5-3-18(25)11-21(20)23/h2-5,7-8,10-13,20H,6,9,14H2,1H3,(H,28,30)
InChIKeyJNXYXEFKJGHSML-UHFFFAOYSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide (CID 156906156) is 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide is Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1.
What is the InChIKey of 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is JNXYXEFKJGHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-15-27-7-8-29(15)14-16-2-4-19-17(10-16)12-26-13-22(19)28-24(30)20-6-9-31-23-5-3-18(25)11-21(20)23/h2-5,7-8,10-13,20H,6,9,14H2,1H3,(H,28,30).
What are the key properties of 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[7-[(2-methylimidazol-1-yl)methyl]isoquinolin-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156906156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).