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

C27H32N6O2 — CID 118338267

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CCC(CCO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H32N6O2/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/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30)
InChIKeyZSNJEEIKNUIAQH-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.39
Rot. Bonds6

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

7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 118338267) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)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
PubChem CID118338267
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CCC(CCO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H32N6O2/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/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30)
InChIKeyZSNJEEIKNUIAQH-UHFFFAOYSA-N
XLogP4.39
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-Amino-2-({2-[4-(2-Hydroxyethyl)phenyl]ethyl}amino)-1,7-Dihydro-8h-Imidazo[4,5-G]quinazolin-8-One
CID 135567189
US10301305, Example 111
CID 118338154
US10301305, Example 63
CID 118338209
US10301305, Example 163
CID 118338383
US10301305, Example 161
CID 118338530
US10301305, Example 227
CID 118342351
US10301305, Example 171
CID 126480992
US10301305, Example 131
CID 118338179
US10301305, Example 65
CID 118338202
US10301305, Example 58
CID 118338263
US10301305, Example 117
CID 118338310
US10301305, Example 127
CID 118338325

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?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide (CID 118338267) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)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?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide is NC(=O)c1c(N2CCC(CCO)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?
The InChIKey is ZSNJEEIKNUIAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/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/h6-7,12-13,15-17,19,34H,1-5,8-11,14H2,(H2,28,35)(H,29,30).
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-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.39, 6 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-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).