1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine

C25H34N6O3 — CID 1444120

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
SMILESCOc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H34N6O3/c1-25(2,3)31-24(26-27-28-31)22(18-16-20(32-4)23(34-6)21(17-18)33-5)30-14-12-29(13-15-30)19-10-8-7-9-11-19/h7-11,16-17,22H,12-15H2,1-6H3/t22-/m0/s1
InChIKeyLWCUWZJPHPBTMQ-QFIPXVFZSA-N
MW466.59 g/mol
LogP3.37
Rot. Bonds7

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine (PubChem CID 1444120) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
PubChem CID1444120
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
SMILESCOc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H34N6O3/c1-25(2,3)31-24(26-27-28-31)22(18-16-20(32-4)23(34-6)21(17-18)33-5)30-14-12-29(13-15-30)19-10-8-7-9-11-19/h7-11,16-17,22H,12-15H2,1-6H3/t22-/m0/s1
InChIKeyLWCUWZJPHPBTMQ-QFIPXVFZSA-N
XLogP3.37
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1444122
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 3208984
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 3842641
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1499515
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine (CID 1444120) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine is COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The InChIKey is LWCUWZJPHPBTMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-25(2,3)31-24(26-27-28-31)22(18-16-20(32-4)23(34-6)21(17-18)33-5)30-14-12-29(13-15-30)19-10-8-7-9-11-19/h7-11,16-17,22H,12-15H2,1-6H3/t22-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine has a molecular weight of 466.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 1444120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).