4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

C45H46N12O4 — CID 136999857

IUPAC4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESO=C(NC(O)[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3[nH]cnc3c2[N+](=O)[O-])C1)c1cnc(-c2ccc3c(c2)ncn3C2CCCCC2)c2[nH]cnc12
InChIInChI=1S/C45H46N12O4/c58-44(53-45(59)32-20-46-38(41-40(32)48-22-49-41)27-12-14-36-34(18-27)52-25-56(36)30-9-5-2-6-10-30)28-15-16-54(21-28)37-19-31(39-42(50-23-47-39)43(37)57(60)61)26-11-13-35-33(17-26)51-24-55(35)29-7-3-1-4-8-29/h11-14,17-20,22-25,28-30,44,58H,1-10,15-16,21H2,(H,47,50)(H,48,49)(H,53,59)/t28-,44?/m0/s1
InChIKeyLGRNHPLEFLMTBK-DNAUWEQISA-N
MW818.94 g/mol
LogP8.36
Rot. Bonds9

About 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 136999857) has the molecular formula C45H46N12O4 and a molecular weight of 818.94 g/mol. Its IUPAC name is 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
PubChem CID136999857
Molecular FormulaC45H46N12O4
Molecular Weight818.94 g/mol
Exact Mass818.38
IUPAC Name4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESO=C(NC(O)[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3[nH]cnc3c2[N+](=O)[O-])C1)c1cnc(-c2ccc3c(c2)ncn3C2CCCCC2)c2[nH]cnc12
InChIInChI=1S/C45H46N12O4/c58-44(53-45(59)32-20-46-38(41-40(32)48-22-49-41)27-12-14-36-34(18-27)52-25-56(36)30-9-5-2-6-10-30)28-15-16-54(21-28)37-19-31(39-42(50-23-47-39)43(37)57(60)61)26-11-13-35-33(17-26)51-24-55(35)29-7-3-1-4-8-29/h11-14,17-20,22-25,28-30,44,58H,1-10,15-16,21H2,(H,47,50)(H,48,49)(H,53,59)/t28-,44?/m0/s1
InChIKeyLGRNHPLEFLMTBK-DNAUWEQISA-N
XLogP8.36
TPSA201.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The IUPAC name of 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (CID 136999857) is 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The canonical SMILES for 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is O=C(NC(O)[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3[nH]cnc3c2[N+](=O)[O-])C1)c1cnc(-c2ccc3c(c2)ncn3C2CCCCC2)c2[nH]cnc12.
What is the InChIKey of 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The InChIKey is LGRNHPLEFLMTBK-DNAUWEQISA-N. The full InChI is InChI=1S/C45H46N12O4/c58-44(53-45(59)32-20-46-38(41-40(32)48-22-49-41)27-12-14-36-34(18-27)52-25-56(36)30-9-5-2-6-10-30)28-15-16-54(21-28)37-19-31(39-42(50-23-47-39)43(37)57(60)61)26-11-13-35-33(17-26)51-24-55(35)29-7-3-1-4-8-29/h11-14,17-20,22-25,28-30,44,58H,1-10,15-16,21H2,(H,47,50)(H,48,49)(H,53,59)/t28-,44?/m0/s1.
What are the key properties of 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 8.36, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 136999857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).