7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid

C26H29N5O3 — CID 118338351

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H29N5O3/c32-13-16-8-9-30(12-16)22-11-19(24-25(28-14-27-24)23(22)26(33)34)17-6-7-21-20(10-17)29-15-31(21)18-4-2-1-3-5-18/h6-7,10-11,14-16,18,32H,1-5,8-9,12-13H2,(H,27,28)(H,33,34)/t16-/m0/s1
InChIKeyRGZHSCDYEIMOPX-INIZCTEOSA-N
MW459.55 g/mol
LogP4.60
Rot. Bonds5

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid

7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid (PubChem CID 118338351) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid
PubChem CID118338351
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H29N5O3/c32-13-16-8-9-30(12-16)22-11-19(24-25(28-14-27-24)23(22)26(33)34)17-6-7-21-20(10-17)29-15-31(21)18-4-2-1-3-5-18/h6-7,10-11,14-16,18,32H,1-5,8-9,12-13H2,(H,27,28)(H,33,34)/t16-/m0/s1
InChIKeyRGZHSCDYEIMOPX-INIZCTEOSA-N
XLogP4.60
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid (CID 118338351) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid is O=C(O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid?
The InChIKey is RGZHSCDYEIMOPX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-13-16-8-9-30(12-16)22-11-19(24-25(28-14-27-24)23(22)26(33)34)17-6-7-21-20(10-17)29-15-31(21)18-4-2-1-3-5-18/h6-7,10-11,14-16,18,32H,1-5,8-9,12-13H2,(H,27,28)(H,33,34)/t16-/m0/s1.
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid?
7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 118338351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).