tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate

C19H23N3O3 — CID 58441664

IUPACtert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(C=O)cc23)CC1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-10-8-21(9-11-22)17-6-7-20-16-5-4-14(13-23)12-15(16)17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyXAYNXBPFXANJGH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate (PubChem CID 58441664) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
PubChem CID58441664
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(C=O)cc23)CC1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-10-8-21(9-11-22)17-6-7-20-16-5-4-14(13-23)12-15(16)17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyXAYNXBPFXANJGH-UHFFFAOYSA-N
XLogP3.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride
CID 162329747
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
CID 89493864
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate (CID 58441664) is tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(C=O)cc23)CC1.
What is the InChIKey of tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is XAYNXBPFXANJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-10-8-21(9-11-22)17-6-7-20-16-5-4-14(13-23)12-15(16)17/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58441664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).