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

C26H30N6O2 — CID 118338452

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H30N6O2/c27-26(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/h6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t16-/m0/s1
InChIKeyPICASHBBTKMFHC-INIZCTEOSA-N
MW458.57 g/mol
LogP4.00
Rot. Bonds5

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)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 118338452) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 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-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
PubChem CID118338452
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C26H30N6O2/c27-26(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/h6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t16-/m0/s1
InChIKeyPICASHBBTKMFHC-INIZCTEOSA-N
XLogP4.00
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44472803
CID 44472803
CID 135567189
CID 135567189
CID 118338154
CID 118338154
CID 118338209
CID 118338209
CID 118338383
CID 118338383
CID 118338530
CID 118338530
CID 118342351
CID 118342351
CID 126480992
CID 126480992
CID 172079885
CID 172079885
CID 118338149
CID 118338149
CID 118338179
CID 118338179
CID 118338202
CID 118338202

Frequently Asked Questions

What is the IUPAC name of 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-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide (CID 118338452) is 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-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide is 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-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is PICASHBBTKMFHC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30N6O2/c27-26(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/h6-7,10-11,14-16,18,33H,1-5,8-9,12-13H2,(H2,27,34)(H,28,29)/t16-/m0/s1.
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[(3S)-3-(hydroxymethyl)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 458.57 g/mol, XLogP of 4.00, 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-carboxamide is sourced from PubChem (CID 118338452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).