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

C19H17N3O4 — CID 171915277

IUPAC7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc2c(CC(=O)N3CCc4c(nc[nH]c4=O)C3)cc(=O)oc2c1
InChIInChI=1S/C19H17N3O4/c1-11-2-3-13-12(8-18(24)26-16(13)6-11)7-17(23)22-5-4-14-15(9-22)20-10-21-19(14)25/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,20,21,25)
InChIKeyMUGPSGGUSWIDIE-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.31
Rot. Bonds2

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

7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 171915277) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID171915277
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc2c(CC(=O)N3CCc4c(nc[nH]c4=O)C3)cc(=O)oc2c1
InChIInChI=1S/C19H17N3O4/c1-11-2-3-13-12(8-18(24)26-16(13)6-11)7-17(23)22-5-4-14-15(9-22)20-10-21-19(14)25/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,20,21,25)
InChIKeyMUGPSGGUSWIDIE-UHFFFAOYSA-N
XLogP1.31
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 171915277) is 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc2c(CC(=O)N3CCc4c(nc[nH]c4=O)C3)cc(=O)oc2c1.
What is the InChIKey of 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MUGPSGGUSWIDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-2-3-13-12(8-18(24)26-16(13)6-11)7-17(23)22-5-4-14-15(9-22)20-10-21-19(14)25/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,20,21,25).
What are the key properties of 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 351.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171915277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).