1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

C23H31N7O — CID 644890

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H31N7O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)17-18-9-11-24-12-10-18/h5-12,21H,13-17H2,1-4H3
InChIKeyJGYZDKDCKPRYSN-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.74
Rot. Bonds6

About 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 644890) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
PubChem CID644890
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H31N7O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)17-18-9-11-24-12-10-18/h5-12,21H,13-17H2,1-4H3
InChIKeyJGYZDKDCKPRYSN-UHFFFAOYSA-N
XLogP2.74
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine (CID 644890) is 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is JGYZDKDCKPRYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)17-18-9-11-24-12-10-18/h5-12,21H,13-17H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 421.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 644890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).