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

C29H26N4O3S — CID 141492988

IUPAC2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIInChI=1S/C29H26N4O3S/c1-4-19-10-12-25(37-19)27-26-21(28(34)20-7-5-6-8-22(20)32-26)16-33(27)29-30-14-18(15-31-29)17-9-11-23(35-2)24(13-17)36-3/h5-15,27H,4,16H2,1-3H3,(H,32,34)
InChIKeyOELMHQHXIKFHRQ-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.74
Rot. Bonds6

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

2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492988) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492988
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIInChI=1S/C29H26N4O3S/c1-4-19-10-12-25(37-19)27-26-21(28(34)20-7-5-6-8-22(20)32-26)16-33(27)29-30-14-18(15-31-29)17-9-11-23(35-2)24(13-17)36-3/h5-15,27H,4,16H2,1-3H3,(H,32,34)
InChIKeyOELMHQHXIKFHRQ-UHFFFAOYSA-N
XLogP5.74
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-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 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492988) is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is OELMHQHXIKFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-4-19-10-12-25(37-19)27-26-21(28(34)20-7-5-6-8-22(20)32-26)16-33(27)29-30-14-18(15-31-29)17-9-11-23(35-2)24(13-17)36-3/h5-15,27H,4,16H2,1-3H3,(H,32,34).
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 510.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).