[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone

C33H27N7O2 — CID 170038454

IUPAC[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cn3ccccc3n2)c1)N1CC2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CC2C1
InChIInChI=1S/C33H27N7O2/c41-32(22-8-5-7-21(15-22)29-20-38-14-4-3-13-30(38)35-29)39-16-23-18-40(19-24(23)17-39)33(42)28-12-6-11-27(34-28)31-36-25-9-1-2-10-26(25)37-31/h1-15,20,23-24H,16-19H2,(H,36,37)
InChIKeyNVOHJVHMIIKPJQ-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.78
Rot. Bonds4

About [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone

[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone (PubChem CID 170038454) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone
PubChem CID170038454
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Name[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cn3ccccc3n2)c1)N1CC2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CC2C1
InChIInChI=1S/C33H27N7O2/c41-32(22-8-5-7-21(15-22)29-20-38-14-4-3-13-30(38)35-29)39-16-23-18-40(19-24(23)17-39)33(42)28-12-6-11-27(34-28)31-36-25-9-1-2-10-26(25)37-31/h1-15,20,23-24H,16-19H2,(H,36,37)
InChIKeyNVOHJVHMIIKPJQ-UHFFFAOYSA-N
XLogP4.78
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone?
The IUPAC name of [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone (CID 170038454) is [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone?
The canonical SMILES for [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone is O=C(c1cccc(-c2cn3ccccc3n2)c1)N1CC2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CC2C1.
What is the InChIKey of [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone?
The InChIKey is NVOHJVHMIIKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c41-32(22-8-5-7-21(15-22)29-20-38-14-4-3-13-30(38)35-29)39-16-23-18-40(19-24(23)17-39)33(42)28-12-6-11-27(34-28)31-36-25-9-1-2-10-26(25)37-31/h1-15,20,23-24H,16-19H2,(H,36,37).
What are the key properties of [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone?
[5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone has a molecular weight of 553.63 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-imidazo[1,2-a]pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 170038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).