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

C21H25N5 — CID 90043074

IUPAC2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC(C)(C)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CCCCC2
InChIInChI=1S/C21H25N5/c1-21(2,3)19-18(20-23-25-26-24-20)17(14-10-6-4-7-11-14)15-12-8-5-9-13-16(15)22-19/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyURFWOQQJQXJFMG-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.50
Rot. Bonds2

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

2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90043074) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90043074
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC(C)(C)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CCCCC2
InChIInChI=1S/C21H25N5/c1-21(2,3)19-18(20-23-25-26-24-20)17(14-10-6-4-7-11-14)15-12-8-5-9-13-16(15)22-19/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyURFWOQQJQXJFMG-UHFFFAOYSA-N
XLogP4.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-phenyl-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

Related Compounds

2-cyclohexyl-4-pyridin-4-yl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 118589228
2,6-Diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
CID 10858852
4-Phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
CID 11109590
4-Phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
CID 10990455
2,6-Dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
CID 11782622
2-(1-methylcyclopentyl)-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90042132
2-[(E)-2-phenylethenyl]-6-(2H-tetrazol-5-yl)pyridine
CID 44458881
N-butyl-2,6-dimethyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-amine
CID 44212719
(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
CID 168300854
(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 168300861
(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
CID 168300874
(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
CID 168300888

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90043074) is 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CC(C)(C)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CCCCC2.
What is the InChIKey of 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is URFWOQQJQXJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-21(2,3)19-18(20-23-25-26-24-20)17(14-10-6-4-7-11-14)15-12-8-5-9-13-16(15)22-19/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 347.47 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90043074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).