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

C31H28N4O5 — CID 11006014

IUPAC3-(3,4-dimethoxyphenyl)-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)C3c3ccc(OC)c(OC)c3)nc2)cc1OC
InChIInChI=1S/C31H28N4O5/c1-37-24-11-9-18(13-26(24)39-3)20-15-32-31(33-16-20)35-17-22-28(34-23-8-6-5-7-21(23)30(22)36)29(35)19-10-12-25(38-2)27(14-19)40-4/h5-16,29H,17H2,1-4H3,(H,34,36)
InChIKeyPFSAOBZGNQDTPJ-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.13
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11006014) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11006014
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name3-(3,4-dimethoxyphenyl)-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)C3c3ccc(OC)c(OC)c3)nc2)cc1OC
InChIInChI=1S/C31H28N4O5/c1-37-24-11-9-18(13-26(24)39-3)20-15-32-31(33-16-20)35-17-22-28(34-23-8-6-5-7-21(23)30(22)36)29(35)19-10-12-25(38-2)27(14-19)40-4/h5-16,29H,17H2,1-4H3,(H,34,36)
InChIKeyPFSAOBZGNQDTPJ-UHFFFAOYSA-N
XLogP5.13
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11006014) is 3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-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)C3c3ccc(OC)c(OC)c3)nc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is PFSAOBZGNQDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-37-24-11-9-18(13-26(24)39-3)20-15-32-31(33-16-20)35-17-22-28(34-23-8-6-5-7-21(23)30(22)36)29(35)19-10-12-25(38-2)27(14-19)40-4/h5-16,29H,17H2,1-4H3,(H,34,36).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 536.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11006014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).