7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid

C14H10N2O3 — CID 13386488

IUPAC7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid
SMILESCc1cn2c(=O)c(C(=O)O)cnc2c2ccccc12
InChIInChI=1S/C14H10N2O3/c1-8-7-16-12(10-5-3-2-4-9(8)10)15-6-11(13(16)17)14(18)19/h2-7H,1H3,(H,18,19)
InChIKeyFSAYVFCRNHULNB-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.85
Rot. Bonds1

About 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid

7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 13386488) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID13386488
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid
SMILESCc1cn2c(=O)c(C(=O)O)cnc2c2ccccc12
InChIInChI=1S/C14H10N2O3/c1-8-7-16-12(10-5-3-2-4-9(8)10)15-6-11(13(16)17)14(18)19/h2-7H,1H3,(H,18,19)
InChIKeyFSAYVFCRNHULNB-UHFFFAOYSA-N
XLogP1.85
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 115025656
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
2-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 45496297
8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 2800874
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
7-methyl-4-oxo-N-phenylpyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878724
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
7-methyl-N'-(1-methylindole-3-carbonyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbohydrazide
CID 134048642
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 115048142
2-[(3-methylindol-1-yl)carbamoyl]benzoic acid
CID 19036965

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid (CID 13386488) is 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid is Cc1cn2c(=O)c(C(=O)O)cnc2c2ccccc12.
What is the InChIKey of 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is FSAYVFCRNHULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-8-7-16-12(10-5-3-2-4-9(8)10)15-6-11(13(16)17)14(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid?
7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13386488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).