1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine

C26H28ClN7O — CID 648978

IUPAC1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C26H28ClN7O/c1-19-6-9-21(27)17-24(19)32-13-15-33(16-14-32)25(23-5-3-4-12-28-23)26-29-30-31-34(26)18-20-7-10-22(35-2)11-8-20/h3-12,17,25H,13-16,18H2,1-2H3
InChIKeyDKKIFPJZIAESRV-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.00
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (PubChem CID 648978) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
PubChem CID648978
Molecular FormulaC26H28ClN7O
Molecular Weight490.01 g/mol
Exact Mass489.20
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C26H28ClN7O/c1-19-6-9-21(27)17-24(19)32-13-15-33(16-14-32)25(23-5-3-4-12-28-23)26-29-30-31-34(26)18-20-7-10-22(35-2)11-8-20/h3-12,17,25H,13-16,18H2,1-2H3
InChIKeyDKKIFPJZIAESRV-UHFFFAOYSA-N
XLogP4.00
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine (CID 648978) is 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is COc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
The InChIKey is DKKIFPJZIAESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-19-6-9-21(27)17-24(19)32-13-15-33(16-14-32)25(23-5-3-4-12-28-23)26-29-30-31-34(26)18-20-7-10-22(35-2)11-8-20/h3-12,17,25H,13-16,18H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine has a molecular weight of 490.01 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine is sourced from PubChem (CID 648978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).