7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide

C53H62N12O4 — CID 118338814

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CCC(CCO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.NC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H32N6O2.C26H30N6O2/c28-27(35)24-23(32-10-8-17(14-32)9-11-34)13-20(25-26(24)30-15-29-25)18-6-7-22-21(12-18)31-16-33(22)19-4-2-1-3-5-19;27-26(34)23-22(31-9-8-16(12-31)13-33)11-19(24-25(23)29-14-28-24)17-6-7-21-20(10-17)30-15-32(21)18-4-2-1-3-5-18/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30);6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t;16-/m.0/s1
InChIKeyCAUPCGSLLQCJMT-SFVHDIHTSA-N
MW931.16 g/mol
LogP8.39
Rot. Bonds11

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide

7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 118338814) has the molecular formula C53H62N12O4 and a molecular weight of 931.16 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
PubChem CID118338814
Molecular FormulaC53H62N12O4
Molecular Weight931.16 g/mol
Exact Mass930.50
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CCC(CCO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.NC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H32N6O2.C26H30N6O2/c28-27(35)24-23(32-10-8-17(14-32)9-11-34)13-20(25-26(24)30-15-29-25)18-6-7-22-21(12-18)31-16-33(22)19-4-2-1-3-5-19;27-26(34)23-22(31-9-8-16(12-31)13-33)11-19(24-25(23)29-14-28-24)17-6-7-21-20(10-17)30-15-32(21)18-4-2-1-3-5-18/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30);6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t;16-/m.0/s1
InChIKeyCAUPCGSLLQCJMT-SFVHDIHTSA-N
XLogP8.39
TPSA226.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500931.16
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide (CID 118338814) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide is NC(=O)c1c(N2CCC(CCO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.NC(=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-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is CAUPCGSLLQCJMT-SFVHDIHTSA-N. The full InChI is InChI=1S/C27H32N6O2.C26H30N6O2/c28-27(35)24-23(32-10-8-17(14-32)9-11-34)13-20(25-26(24)30-15-29-25)18-6-7-22-21(12-18)31-16-33(22)19-4-2-1-3-5-19;27-26(34)23-22(31-9-8-16(12-31)13-33)11-19(24-25(23)29-14-28-24)17-6-7-21-20(10-17)30-15-32(21)18-4-2-1-3-5-18/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30);6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t;16-/m.0/s1.
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 931.16 g/mol, XLogP of 8.39, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).