5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide

C27H31N7O — CID 118338202

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CC3CNCC3C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H31N7O/c28-27(35)24-23(33-12-17-10-29-11-18(17)13-33)9-20(25-26(24)31-14-30-25)16-6-7-22-21(8-16)32-15-34(22)19-4-2-1-3-5-19/h6-9,14-15,17-19,29H,1-5,10-13H2,(H2,28,35)(H,30,31)
InChIKeyYRTKVELNXUOQNK-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.84
Rot. Bonds4

About 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide (PubChem CID 118338202) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
PubChem CID118338202
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(N2CC3CNCC3C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C27H31N7O/c28-27(35)24-23(33-12-17-10-29-11-18(17)13-33)9-20(25-26(24)31-14-30-25)16-6-7-22-21(8-16)32-15-34(22)19-4-2-1-3-5-19/h6-9,14-15,17-19,29H,1-5,10-13H2,(H2,28,35)(H,30,31)
InChIKeyYRTKVELNXUOQNK-UHFFFAOYSA-N
XLogP3.84
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide (CID 118338202) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide is NC(=O)c1c(N2CC3CNCC3C2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c12.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The InChIKey is YRTKVELNXUOQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c28-27(35)24-23(33-12-17-10-29-11-18(17)13-33)9-20(25-26(24)31-14-30-25)16-6-7-22-21(8-16)32-15-34(22)19-4-2-1-3-5-19/h6-9,14-15,17-19,29H,1-5,10-13H2,(H2,28,35)(H,30,31).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).