6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C27H35N3O3 — CID 118318461

IUPAC6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m1/s1
InChIKeyWRKBQAWSCHNHEW-XLIONFOSSA-N
MW449.60 g/mol
LogP7.00
Rot. Bonds6

About 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 118318461) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID118318461
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m1/s1
InChIKeyWRKBQAWSCHNHEW-XLIONFOSSA-N
XLogP7.00
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 118318461) is 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is WRKBQAWSCHNHEW-XLIONFOSSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m1/s1.
What are the key properties of 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).