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

C26H28N6O — CID 118338263

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H28N6O/c27-12-21-24(31-9-8-17(13-31)14-33)11-20(25-26(21)29-15-28-25)18-6-7-23-22(10-18)30-16-32(23)19-4-2-1-3-5-19/h6-7,10-11,15-17,19,33H,1-5,8-9,13-14H2,(H,28,29)/t17-/m0/s1
InChIKeyDMVCYZKAFNQVGZ-KRWDZBQOSA-N
MW440.55 g/mol
LogP4.78
Rot. Bonds4

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

7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile (PubChem CID 118338263) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile
PubChem CID118338263
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H28N6O/c27-12-21-24(31-9-8-17(13-31)14-33)11-20(25-26(21)29-15-28-25)18-6-7-23-22(10-18)30-16-32(23)19-4-2-1-3-5-19/h6-7,10-11,15-17,19,33H,1-5,8-9,13-14H2,(H,28,29)/t17-/m0/s1
InChIKeyDMVCYZKAFNQVGZ-KRWDZBQOSA-N
XLogP4.78
TPSA93.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile (CID 118338263) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile is N#Cc1c(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-carbonitrile?
The InChIKey is DMVCYZKAFNQVGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N6O/c27-12-21-24(31-9-8-17(13-31)14-33)11-20(25-26(21)29-15-28-25)18-6-7-23-22(10-18)30-16-32(23)19-4-2-1-3-5-19/h6-7,10-11,15-17,19,33H,1-5,8-9,13-14H2,(H,28,29)/t17-/m0/s1.
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile?
7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carbonitrile has a molecular weight of 440.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 118338263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).