3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C30H24N4O4 — CID 11813138

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCCO4)nc2)cc1
InChIInChI=1S/C30H24N4O4/c1-36-21-9-6-18(7-10-21)20-15-31-30(32-16-20)34-17-23-27(33-24-5-3-2-4-22(24)29(23)35)28(34)19-8-11-25-26(14-19)38-13-12-37-25/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)
InChIKeyBPQXSSSOWIGKCE-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.87
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11813138) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11813138
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCCO4)nc2)cc1
InChIInChI=1S/C30H24N4O4/c1-36-21-9-6-18(7-10-21)20-15-31-30(32-16-20)34-17-23-27(33-24-5-3-2-4-22(24)29(23)35)28(34)19-8-11-25-26(14-19)38-13-12-37-25/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)
InChIKeyBPQXSSSOWIGKCE-UHFFFAOYSA-N
XLogP4.87
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)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-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11813138) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is COc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCCO4)nc2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is BPQXSSSOWIGKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-36-21-9-6-18(7-10-21)20-15-31-30(32-16-20)34-17-23-27(33-24-5-3-2-4-22(24)29(23)35)28(34)19-8-11-25-26(14-19)38-13-12-37-25/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 504.55 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11813138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).