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

C32H28N4O3 — CID 10951390

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCC4)nc2)cc1OC
InChIInChI=1S/C32H28N4O3/c1-38-27-13-12-21(15-28(27)39-2)23-16-33-32(34-17-23)36-18-25-29(35-26-9-4-3-8-24(26)31(25)37)30(36)22-11-10-19-6-5-7-20(19)14-22/h3-4,8-17,30H,5-7,18H2,1-2H3,(H,35,37)
InChIKeyYOORTNLCAVPHQO-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.60
Rot. Bonds5

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

3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 10951390) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID10951390
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCC4)nc2)cc1OC
InChIInChI=1S/C32H28N4O3/c1-38-27-13-12-21(15-28(27)39-2)23-16-33-32(34-17-23)36-18-25-29(35-26-9-4-3-8-24(26)31(25)37)30(36)22-11-10-19-6-5-7-20(19)14-22/h3-4,8-17,30H,5-7,18H2,1-2H3,(H,35,37)
InChIKeyYOORTNLCAVPHQO-UHFFFAOYSA-N
XLogP5.60
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)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-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 10951390) is 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is COc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCC4)nc2)cc1OC.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is YOORTNLCAVPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-38-27-13-12-21(15-28(27)39-2)23-16-33-32(34-17-23)36-18-25-29(35-26-9-4-3-8-24(26)31(25)37)30(36)22-11-10-19-6-5-7-20(19)14-22/h3-4,8-17,30H,5-7,18H2,1-2H3,(H,35,37).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 516.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 10951390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).