4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide

C24H27N5O3 — CID 121240326

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide
SMILESCC(C)CC(NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C
InChIInChI=1S/C24H27N5O3/c1-15(2)14-18(22-27-17-9-4-5-10-19(17)28(22)3)26-20(30)11-7-13-29-23(31)16-8-6-12-25-21(16)24(29)32/h4-6,8-10,12,15,18H,7,11,13-14H2,1-3H3,(H,26,30)
InChIKeyQIDPTAVWORZQEL-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.25
Rot. Bonds8

About 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide (PubChem CID 121240326) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide
PubChem CID121240326
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide
SMILESCC(C)CC(NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C
InChIInChI=1S/C24H27N5O3/c1-15(2)14-18(22-27-17-9-4-5-10-19(17)28(22)3)26-20(30)11-7-13-29-23(31)16-8-6-12-25-21(16)24(29)32/h4-6,8-10,12,15,18H,7,11,13-14H2,1-3H3,(H,26,30)
InChIKeyQIDPTAVWORZQEL-UHFFFAOYSA-N
XLogP3.25
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide (CID 121240326) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide is CC(C)CC(NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide?
The InChIKey is QIDPTAVWORZQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15(2)14-18(22-27-17-9-4-5-10-19(17)28(22)3)26-20(30)11-7-13-29-23(31)16-8-6-12-25-21(16)24(29)32/h4-6,8-10,12,15,18H,7,11,13-14H2,1-3H3,(H,26,30).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide has a molecular weight of 433.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide is sourced from PubChem (CID 121240326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).