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

C29H22N4O4 — CID 11755313

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C29H22N4O4/c1-35-20-9-6-17(7-10-20)19-13-30-29(31-14-19)33-15-23(34)26-21-4-2-3-5-22(21)32-27(26)28(33)18-8-11-24-25(12-18)37-16-36-24/h2-14,28,32H,15-16H2,1H3
InChIKeyDDLCZDROTNPYRC-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.15
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (PubChem CID 11755313) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
PubChem CID11755313
Molecular FormulaC29H22N4O4
Molecular Weight490.52 g/mol
Exact Mass490.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C29H22N4O4/c1-35-20-9-6-17(7-10-20)19-13-30-29(31-14-19)33-15-23(34)26-21-4-2-3-5-22(21)32-27(26)28(33)18-8-11-24-25(12-18)37-16-36-24/h2-14,28,32H,15-16H2,1H3
InChIKeyDDLCZDROTNPYRC-UHFFFAOYSA-N
XLogP5.15
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (CID 11755313) is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)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)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
The InChIKey is DDLCZDROTNPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4/c1-35-20-9-6-17(7-10-20)19-13-30-29(31-14-19)33-15-23(34)26-21-4-2-3-5-22(21)32-27(26)28(33)18-8-11-24-25(12-18)37-16-36-24/h2-14,28,32H,15-16H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one has a molecular weight of 490.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one is sourced from PubChem (CID 11755313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).