2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C38H33N5O3 — CID 5276199

IUPAC2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C38H33N5O3/c44-37(42-23-28-12-8-7-11-25(28)21-35(42)38(45)46)27-16-18-34-32(20-27)41-36(43(34)29-13-5-2-6-14-29)26-15-17-30-31(19-26)39-22-33(40-30)24-9-3-1-4-10-24/h1,3-4,7-12,15-20,22,29,35H,2,5-6,13-14,21,23H2,(H,45,46)
InChIKeyLAYMXNNDBXSIKI-UHFFFAOYSA-N
MW607.71 g/mol
LogP7.47
Rot. Bonds5

About 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 5276199) has the molecular formula C38H33N5O3 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID5276199
Molecular FormulaC38H33N5O3
Molecular Weight607.71 g/mol
Exact Mass607.26
IUPAC Name2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C38H33N5O3/c44-37(42-23-28-12-8-7-11-25(28)21-35(42)38(45)46)27-16-18-34-32(20-27)41-36(43(34)29-13-5-2-6-14-29)26-15-17-30-31(19-26)39-22-33(40-30)24-9-3-1-4-10-24/h1,3-4,7-12,15-20,22,29,35H,2,5-6,13-14,21,23H2,(H,45,46)
InChIKeyLAYMXNNDBXSIKI-UHFFFAOYSA-N
XLogP7.47
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 5276199) is 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LAYMXNNDBXSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O3/c44-37(42-23-28-12-8-7-11-25(28)21-35(42)38(45)46)27-16-18-34-32(20-27)41-36(43(34)29-13-5-2-6-14-29)26-15-17-30-31(19-26)39-22-33(40-30)24-9-3-1-4-10-24/h1,3-4,7-12,15-20,22,29,35H,2,5-6,13-14,21,23H2,(H,45,46).
What are the key properties of 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 607.71 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).