(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C21H25N5O2 — CID 9114723

IUPAC(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H25N5O2/c1-2-3-13-26-19(23-24-25-26)14-28-21(27)20-15-9-5-4-6-11-17(15)22-18-12-8-7-10-16(18)20/h7-8,10,12H,2-6,9,11,13-14H2,1H3
InChIKeyGYPWOIIFTHHZST-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.65
Rot. Bonds6

About (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 9114723) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID9114723
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H25N5O2/c1-2-3-13-26-19(23-24-25-26)14-28-21(27)20-15-9-5-4-6-11-17(15)22-18-12-8-7-10-16(18)20/h7-8,10,12H,2-6,9,11,13-14H2,1H3
InChIKeyGYPWOIIFTHHZST-UHFFFAOYSA-N
XLogP3.65
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 9114723) is (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is CCCCn1nnnc1COC(=O)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is GYPWOIIFTHHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-3-13-26-19(23-24-25-26)14-28-21(27)20-15-9-5-4-6-11-17(15)22-18-12-8-7-10-16(18)20/h7-8,10,12H,2-6,9,11,13-14H2,1H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
(1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 9114723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).