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

C33H24N6O4 — CID 10166751

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

1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (PubChem CID 10166751) has the molecular formula C33H24N6O4 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
• PubChem CID: 10166751
• Molecular Formula: C33H24N6O4
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one
• SMILES: COc1ccc(-c2cnc(-c3cnc(N4CC(=O)c5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)nc3)nc2)cc1
• InChI: InChI=1S/C33H24N6O4/c1-41-23-9-6-19(7-10-23)21-13-34-32(35-14-21)22-15-36-33(37-16-22)39-17-26(40)29-24-4-2-3-5-25(24)38-30(29)31(39)20-8-11-27-28(12-20)43-18-42-27/h2-16,31,38H,17-18H2,1H3
• InChIKey: QHCQOFYSCKSANU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]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-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one (CID 10166751) is 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]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-[5-(4-methoxyphenyl)pyrimidin-2-yl]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-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one is COc1ccc(-c2cnc(-c3cnc(N4CC(=O)c5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)nc3)nc2)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?

The InChIKey is QHCQOFYSCKSANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O4/c1-41-23-9-6-19(7-10-23)21-13-34-32(35-14-21)22-15-36-33(37-16-22)39-17-26(40)29-24-4-2-3-5-25(24)38-30(29)31(39)20-8-11-27-28(12-20)43-18-42-27/h2-16,31,38H,17-18H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one?

1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one has a molecular weight of 568.59 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-[5-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrimidin-2-yl]-3,9-dihydro-1H-pyrido[3,4-b]indol-4-one is sourced from PubChem (CID 10166751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).