9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H22N4O4 — CID 162798889

About 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162798889) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 162798889
• Molecular Formula: C24H22N4O4
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.16
• IUPAC Name: 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: COc1ccc(CN2C(=O)C3CC(CN3C(=O)c3cncnc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C24H22N4O4/c1-31-18-8-6-16(7-9-18)13-27-20-4-2-3-5-22(20)32-19-10-21(24(27)30)28(14-19)23(29)17-11-25-15-26-12-17/h2-9,11-12,15,19,21H,10,13-14H2,1H3
• InChIKey: KYPOLNDRSBKDJK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162798889) is 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COc1ccc(CN2C(=O)C3CC(CN3C(=O)c3cncnc3)Oc3ccccc32)cc1.

What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is KYPOLNDRSBKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-31-18-8-6-16(7-9-18)13-27-20-4-2-3-5-22(20)32-19-10-21(24(27)30)28(14-19)23(29)17-11-25-15-26-12-17/h2-9,11-12,15,19,21H,10,13-14H2,1H3.

What are the key properties of 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 430.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162798889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).