4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C22H24ClN5O — CID 90042091

IUPAC4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC1(c2nc3c(c(-c4cccc(Cl)c4)c2-c2nn[nH]n2)CCCCC3)CCCO1
InChIInChI=1S/C22H24ClN5O/c1-22(11-6-12-29-22)20-19(21-25-27-28-26-21)18(14-7-5-8-15(23)13-14)16-9-3-2-4-10-17(16)24-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,25,26,27,28)
InChIKeyHWCUGAZUHIXZAQ-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.88
Rot. Bonds3

About 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90042091) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90042091
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC1(c2nc3c(c(-c4cccc(Cl)c4)c2-c2nn[nH]n2)CCCCC3)CCCO1
InChIInChI=1S/C22H24ClN5O/c1-22(11-6-12-29-22)20-19(21-25-27-28-26-21)18(14-7-5-8-15(23)13-14)16-9-3-2-4-10-17(16)24-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,25,26,27,28)
InChIKeyHWCUGAZUHIXZAQ-UHFFFAOYSA-N
XLogP4.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90042091) is 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CC1(c2nc3c(c(-c4cccc(Cl)c4)c2-c2nn[nH]n2)CCCCC3)CCCO1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is HWCUGAZUHIXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-22(11-6-12-29-22)20-19(21-25-27-28-26-21)18(14-7-5-8-15(23)13-14)16-9-3-2-4-10-17(16)24-20/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,25,26,27,28).
What are the key properties of 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 409.92 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(2-methyloxolan-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90042091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).