6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline

C26H31N7O — CID 3193627

IUPAC6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
SMILESCOc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(20-7-12-23-19(18-20)6-5-13-27-23)32-16-14-31(15-17-32)21-8-10-22(34-4)11-9-21/h5-13,18,24H,14-17H2,1-4H3
InChIKeyGOVKENBJNVMCAB-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.90
Rot. Bonds5

About 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline

6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline (PubChem CID 3193627) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
PubChem CID3193627
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
SMILESCOc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(20-7-12-23-19(18-20)6-5-13-27-23)32-16-14-31(15-17-32)21-8-10-22(34-4)11-9-21/h5-13,18,24H,14-17H2,1-4H3
InChIKeyGOVKENBJNVMCAB-UHFFFAOYSA-N
XLogP3.90
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline 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 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline (CID 3193627) is 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline is COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is GOVKENBJNVMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-26(2,3)33-25(28-29-30-33)24(20-7-12-23-19(18-20)6-5-13-27-23)32-16-14-31(15-17-32)21-8-10-22(34-4)11-9-21/h5-13,18,24H,14-17H2,1-4H3.
What are the key properties of 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline?
6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline has a molecular weight of 457.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 3193627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).