5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid

C21H22N4O3 — CID 58485108

IUPAC5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCC3CCCO3)ncc12
InChIInChI=1S/C21H22N4O3/c26-21(27)12-3-7-15-16-11-22-18(8-6-14-2-1-9-28-14)25-19(16)20(23-13-4-5-13)24-17(15)10-12/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H,23,24)(H,26,27)
InChIKeyJLCVQYZELSXBBG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.56
Rot. Bonds6

About 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 58485108) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID58485108
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCC3CCCO3)ncc12
InChIInChI=1S/C21H22N4O3/c26-21(27)12-3-7-15-16-11-22-18(8-6-14-2-1-9-28-14)25-19(16)20(23-13-4-5-13)24-17(15)10-12/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H,23,24)(H,26,27)
InChIKeyJLCVQYZELSXBBG-UHFFFAOYSA-N
XLogP3.56
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 143638382
4-(oxolan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 16641766
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326159
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
CID 106704122
2-[(4-hydroxycyclohexyl)amino]-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 58082640
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
CID 65162686
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 58485108) is 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCC3CCCO3)ncc12.
What is the InChIKey of 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is JLCVQYZELSXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21(27)12-3-7-15-16-11-22-18(8-6-14-2-1-9-28-14)25-19(16)20(23-13-4-5-13)24-17(15)10-12/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H,23,24)(H,26,27).
What are the key properties of 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 58485108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).