tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane

C24H33N7O2 — CID 167645921

IUPACtert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H29N7O2.CH4/c1-23(2,3)32-22(31)29-14-12-28(13-15-29)20(19-10-7-11-24-16-19)21-25-26-27-30(21)17-18-8-5-4-6-9-18;/h4-11,16,20H,12-15,17H2,1-3H3;1H4
InChIKeyPWFMCFDPAFKWLM-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane

tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane (PubChem CID 167645921) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
PubChem CID167645921
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Nametert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H29N7O2.CH4/c1-23(2,3)32-22(31)29-14-12-28(13-15-29)20(19-10-7-11-24-16-19)21-25-26-27-30(21)17-18-8-5-4-6-9-18;/h4-11,16,20H,12-15,17H2,1-3H3;1H4
InChIKeyPWFMCFDPAFKWLM-UHFFFAOYSA-N
XLogP3.39
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;deuteriomethane
CID 167557248
ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
CID 3229294
tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 126455554
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;1-cyclohexyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;methane;1-methyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 167687220
[4-[(R)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1435881
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
4-[(1-benzyltetrazol-5-yl)-pyridin-4-ylmethyl]morpholine
CID 648580
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane (CID 167645921) is tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane?
The InChIKey is PWFMCFDPAFKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2.CH4/c1-23(2,3)32-22(31)29-14-12-28(13-15-29)20(19-10-7-11-24-16-19)21-25-26-27-30(21)17-18-8-5-4-6-9-18;/h4-11,16,20H,12-15,17H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane?
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane has a molecular weight of 451.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 167645921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).