2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H30N4O4 — CID 123645698

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123645698) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 123645698
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: CCCC(C)/N=C(\C)c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
• InChI: InChI=1S/C27H30N4O4/c1-4-6-17(2)29-18(3)19-8-9-22-20(13-19)10-12-31-23(22)14-25(30-27(31)32)33-15-21-16-34-26-24(35-21)7-5-11-28-26/h5,7-9,11,13-14,17,21H,4,6,10,12,15-16H2,1-3H3/b29-18+
• InChIKey: PKKMKOCXFNVFJS-RDRPBHBLSA-N
• XLogP: 4.08
• TPSA: 87.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123645698) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCCC(C)/N=C(\C)c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.

What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is PKKMKOCXFNVFJS-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-6-17(2)29-18(3)19-8-9-22-20(13-19)10-12-31-23(22)14-25(30-27(31)32)33-15-21-16-34-26-24(35-21)7-5-11-28-26/h5,7-9,11,13-14,17,21H,4,6,10,12,15-16H2,1-3H3/b29-18+.

What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 474.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).