ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate

C26H24N8O4 — CID 139193980

IUPACethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate
SMILESCCOC(=O)c1cc2nnnn2c2ccc(C)cc12.CCOC(=O)c1cc2nnnn2c2ccc(C)cc12
InChIInChI=1S/2C13H12N4O2/c2*1-3-19-13(18)10-7-12-14-15-16-17(12)11-5-4-8(2)6-9(10)11/h2*4-7H,3H2,1-2H3
InChIKeyHVPNGYQVYLDXDE-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.53
Rot. Bonds4

About ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate

ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate (PubChem CID 139193980) has the molecular formula C26H24N8O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate
PubChem CID139193980
Molecular FormulaC26H24N8O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Nameethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate
SMILESCCOC(=O)c1cc2nnnn2c2ccc(C)cc12.CCOC(=O)c1cc2nnnn2c2ccc(C)cc12
InChIInChI=1S/2C13H12N4O2/c2*1-3-19-13(18)10-7-12-14-15-16-17(12)11-5-4-8(2)6-9(10)11/h2*4-7H,3H2,1-2H3
InChIKeyHVPNGYQVYLDXDE-UHFFFAOYSA-N
XLogP3.53
TPSA138.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

diethyl 7-methylnaphthalene-1,3-dicarboxylate
CID 11323625
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
1,5-dimethylindole-3-carboxamide
CID 119084556
ethyl 5-methyl-1-propylbenzimidazole-2-carboxylate
CID 55189984
diethyl 1-ethyl-2-oxoquinoline-4,6-dicarboxylate
CID 11359009
ethyl 10-ethyl-7-methyl-2-oxopyrano[3,2-a]indolizine-3-carboxylate
CID 15213116
ethyl 1-hydroxy-6-methyl-4-phenylnaphthalene-2-carboxylate
CID 152738087
ethyl 2-(5-methylbenzotriazol-1-yl)acetate
CID 71658803
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
CID 71594267

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate?
The IUPAC name of ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate (CID 139193980) is ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate.
What is the SMILES notation for ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate?
The canonical SMILES for ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate is CCOC(=O)c1cc2nnnn2c2ccc(C)cc12.CCOC(=O)c1cc2nnnn2c2ccc(C)cc12.
What is the InChIKey of ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate?
The InChIKey is HVPNGYQVYLDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N4O2/c2*1-3-19-13(18)10-7-12-14-15-16-17(12)11-5-4-8(2)6-9(10)11/h2*4-7H,3H2,1-2H3.
What are the key properties of ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate?
ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate is sourced from PubChem (CID 139193980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).