1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C29H26N6O3 — CID 23515634

IUPAC1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3cnc4ccccc4n3)cc1)n2C1CCCCC1
InChIInChI=1S/C29H26N6O3/c36-28(34-33-26-17-30-22-8-4-5-9-23(22)31-26)19-12-10-18(11-13-19)27-32-24-16-20(29(37)38)14-15-25(24)35(27)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,31,33)(H,34,36)(H,37,38)
InChIKeyMPASMGKOVHHWTD-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.61
Rot. Bonds6

About 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515634) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515634
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3cnc4ccccc4n3)cc1)n2C1CCCCC1
InChIInChI=1S/C29H26N6O3/c36-28(34-33-26-17-30-22-8-4-5-9-23(22)31-26)19-12-10-18(11-13-19)27-32-24-16-20(29(37)38)14-15-25(24)35(27)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,31,33)(H,34,36)(H,37,38)
InChIKeyMPASMGKOVHHWTD-UHFFFAOYSA-N
XLogP5.61
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515634) is 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3cnc4ccccc4n3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is MPASMGKOVHHWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c36-28(34-33-26-17-30-22-8-4-5-9-23(22)31-26)19-12-10-18(11-13-19)27-32-24-16-20(29(37)38)14-15-25(24)35(27)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,31,33)(H,34,36)(H,37,38).
What are the key properties of 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 506.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).