6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H17N5O5 — CID 135942149

About 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942149) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942149
• Molecular Formula: C22H17N5O5
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.12
• IUPAC Name: 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cccnc2)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
• InChI: InChI=1S/C22H17N5O5/c28-20-14(12-32-19-4-3-15(27(30)31)8-16(19)20)10-26-7-5-18-17(11-26)22(29)25-21(24-18)13-2-1-6-23-9-13/h1-4,6,8-9,12H,5,7,10-11H2,(H,24,25,29)
• InChIKey: JBUHCISCZOWOSL-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 135.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942149) is 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccnc2)nc2c1CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2.

What is the InChIKey of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JBUHCISCZOWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c28-20-14(12-32-19-4-3-15(27(30)31)8-16(19)20)10-26-7-5-18-17(11-26)22(29)25-21(24-18)13-2-1-6-23-9-13/h1-4,6,8-9,12H,5,7,10-11H2,(H,24,25,29).

What are the key properties of 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).