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

C22H19N5O3 — CID 162798401

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

9-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162798401) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 162798401
• Molecular Formula: C22H19N5O3
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.15
• IUPAC Name: 9-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: O=C1C2CC(CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1cccnc1
• InChI: InChI=1S/C22H19N5O3/c28-21(16-10-24-14-25-11-16)27-13-17-8-19(27)22(29)26(12-15-4-3-7-23-9-15)18-5-1-2-6-20(18)30-17/h1-7,9-11,14,17,19H,8,12-13H2
• InChIKey: DRSALGKMMGPYSJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 88.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162798401) is 9-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1C2CC(CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1cccnc1.

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

The InChIKey is DRSALGKMMGPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-21(16-10-24-14-25-11-16)27-13-17-8-19(27)22(29)26(12-15-4-3-7-23-9-15)18-5-1-2-6-20(18)30-17/h1-7,9-11,14,17,19H,8,12-13H2.

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

9-(pyridin-3-ylmethyl)-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 401.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(pyridin-3-ylmethyl)-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 162798401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).