1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one

C30H24N4O5 — CID 10279632

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
SMILESCOc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIInChI=1S/C30H24N4O5/c1-36-23-9-7-17(11-25(23)37-2)19-13-31-30(32-14-19)34-15-22(35)27-20-5-3-4-6-21(20)33-28(27)29(34)18-8-10-24-26(12-18)39-16-38-24/h3-14,29,33H,15-16H2,1-2H3
InChIKeyKMTKHFJNSNSBKT-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.16
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (PubChem CID 10279632) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
PubChem CID10279632
Molecular FormulaC30H24N4O5
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
SMILESCOc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIInChI=1S/C30H24N4O5/c1-36-23-9-7-17(11-25(23)37-2)19-13-31-30(32-14-19)34-15-22(35)27-20-5-3-4-6-21(20)33-28(27)29(34)18-8-10-24-26(12-18)39-16-38-24/h3-14,29,33H,15-16H2,1-2H3
InChIKeyKMTKHFJNSNSBKT-UHFFFAOYSA-N
XLogP5.16
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (CID 10279632) is 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one is COc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
The InChIKey is KMTKHFJNSNSBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5/c1-36-23-9-7-17(11-25(23)37-2)19-13-31-30(32-14-19)34-15-22(35)27-20-5-3-4-6-21(20)33-28(27)29(34)18-8-10-24-26(12-18)39-16-38-24/h3-14,29,33H,15-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one has a molecular weight of 520.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one is sourced from PubChem (CID 10279632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).