1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine

C23H31N7O — CID 648134

IUPAC1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H31N7O/c1-5-23(2,3)30-22(25-26-27-30)21(18-9-11-24-12-10-18)29-15-13-28(14-16-29)19-7-6-8-20(17-19)31-4/h6-12,17,21H,5,13-16H2,1-4H3
InChIKeyPUBNSXNTKHQXMQ-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.13
Rot. Bonds7

About 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine

1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine (PubChem CID 648134) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine
PubChem CID648134
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H31N7O/c1-5-23(2,3)30-22(25-26-27-30)21(18-9-11-24-12-10-18)29-15-13-28(14-16-29)19-7-6-8-20(17-19)31-4/h6-12,17,21H,5,13-16H2,1-4H3
InChIKeyPUBNSXNTKHQXMQ-UHFFFAOYSA-N
XLogP3.13
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine 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 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine?
The IUPAC name of 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine (CID 648134) is 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine is CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine?
The InChIKey is PUBNSXNTKHQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-5-23(2,3)30-22(25-26-27-30)21(18-9-11-24-12-10-18)29-15-13-28(14-16-29)19-7-6-8-20(17-19)31-4/h6-12,17,21H,5,13-16H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine?
1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine has a molecular weight of 421.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine is sourced from PubChem (CID 648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).