tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate

C25H29N3O2 — CID 24947264

IUPACtert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)30-24(29)28-16-15-27(18-20(28)17-19-9-5-4-6-10-19)23-13-14-26-22-12-8-7-11-21(22)23/h4-14,20H,15-18H2,1-3H3
InChIKeySFNICXNQWQQLGZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate

tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate (PubChem CID 24947264) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
PubChem CID24947264
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Nametert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-25(2,3)30-24(29)28-16-15-27(18-20(28)17-19-9-5-4-6-10-19)23-13-14-26-22-12-8-7-11-21(22)23/h4-14,20H,15-18H2,1-3H3
InChIKeySFNICXNQWQQLGZ-UHFFFAOYSA-N
XLogP4.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947445
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-benzyl-4-(isoquinolin-5-ylmethyl)piperazine-1-carboxylate
CID 24948577
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate (CID 24947264) is tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate?
The InChIKey is SFNICXNQWQQLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2,3)30-24(29)28-16-15-27(18-20(28)17-19-9-5-4-6-10-19)23-13-14-26-22-12-8-7-11-21(22)23/h4-14,20H,15-18H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate?
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 24947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).