4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol

C25H27N7O2 — CID 646493

IUPAC4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol
SMILESCOc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-34-23-10-4-19(5-11-23)18-32-25(27-28-29-32)24(20-3-2-12-26-17-20)31-15-13-30(14-16-31)21-6-8-22(33)9-7-21/h2-12,17,24,33H,13-16,18H2,1H3
InChIKeyMSXLTLOPFIFHLJ-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.74
Rot. Bonds7

About 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol

4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol (PubChem CID 646493) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol
PubChem CID646493
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol
SMILESCOc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-34-23-10-4-19(5-11-23)18-32-25(27-28-29-32)24(20-3-2-12-26-17-20)31-15-13-30(14-16-31)21-6-8-22(33)9-7-21/h2-12,17,24,33H,13-16,18H2,1H3
InChIKeyMSXLTLOPFIFHLJ-UHFFFAOYSA-N
XLogP2.74
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol (CID 646493) is 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol is COc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol?
The InChIKey is MSXLTLOPFIFHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-34-23-10-4-19(5-11-23)18-32-25(27-28-29-32)24(20-3-2-12-26-17-20)31-15-13-30(14-16-31)21-6-8-22(33)9-7-21/h2-12,17,24,33H,13-16,18H2,1H3.
What are the key properties of 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol?
4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol has a molecular weight of 457.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-3-ylmethyl]piperazin-1-yl]phenol is sourced from PubChem (CID 646493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).