tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

C24H30ClN7O3 — CID 6603560

IUPACtert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl
InChIInChI=1S/C24H29N7O3.ClH/c1-24(2,3)34-23(33)30-15-13-29(14-16-30)20-11-9-19(10-12-20)25-21(32)17-31-27-22(26-28-31)18-7-5-4-6-8-18;/h4-12H,13-17H2,1-3H3,(H,25,32);1H
InChIKeyFYIZOYQOKJUEGL-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6603560) has the molecular formula C24H30ClN7O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6603560
Molecular FormulaC24H30ClN7O3
Molecular Weight500.00 g/mol
Exact Mass499.21
IUPAC Nametert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl
InChIInChI=1S/C24H29N7O3.ClH/c1-24(2,3)34-23(33)30-15-13-29(14-16-30)20-11-9-19(10-12-20)25-21(32)17-31-27-22(26-28-31)18-7-5-4-6-8-18;/h4-12H,13-17H2,1-3H3,(H,25,32);1H
InChIKeyFYIZOYQOKJUEGL-UHFFFAOYSA-N
XLogP3.46
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (CID 6603560) is tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl.
What is the InChIKey of tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is FYIZOYQOKJUEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3.ClH/c1-24(2,3)34-23(33)30-15-13-29(14-16-30)20-11-9-19(10-12-20)25-21(32)17-31-27-22(26-28-31)18-7-5-4-6-8-18;/h4-12H,13-17H2,1-3H3,(H,25,32);1H.
What are the key properties of tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 500.00 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 6603560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).