3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C28H24N6O2 — CID 11260078

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIInChI=1S/C28H24N6O2/c1-16-29-14-23(33(16)2)19-12-30-28(31-13-19)34-15-21-25(32-22-6-4-3-5-20(22)27(21)35)26(34)18-7-8-24-17(11-18)9-10-36-24/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,32,35)
InChIKeyYNUXXMJVZSTPFZ-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.07
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11260078) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11260078
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIInChI=1S/C28H24N6O2/c1-16-29-14-23(33(16)2)19-12-30-28(31-13-19)34-15-21-25(32-22-6-4-3-5-20(22)27(21)35)26(34)18-7-8-24-17(11-18)9-10-36-24/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,32,35)
InChIKeyYNUXXMJVZSTPFZ-UHFFFAOYSA-N
XLogP4.07
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11260078) is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is Cc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)n1C.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is YNUXXMJVZSTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c1-16-29-14-23(33(16)2)19-12-30-28(31-13-19)34-15-21-25(32-22-6-4-3-5-20(22)27(21)35)26(34)18-7-8-24-17(11-18)9-10-36-24/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,32,35).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 476.54 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11260078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).