tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate

C21H26N4O4 — CID 55407431

IUPACtert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)25-12-10-15(11-13-25)18(26)23-24-19(27)17-9-8-14-6-4-5-7-16(14)22-17/h4-9,15H,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyTZEZJJHDTIUJIQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate (PubChem CID 55407431) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
PubChem CID55407431
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)25-12-10-15(11-13-25)18(26)23-24-19(27)17-9-8-14-6-4-5-7-16(14)22-17/h4-9,15H,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyTZEZJJHDTIUJIQ-UHFFFAOYSA-N
XLogP2.64
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclopropanecarbonyl)quinoline-2-carbohydrazide
CID 26798961
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 46651526
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
tert-butyl 4-[(1-propylbenzimidazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 29322747
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate (CID 55407431) is tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc3ccccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate?
The InChIKey is TZEZJJHDTIUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)25-12-10-15(11-13-25)18(26)23-24-19(27)17-9-8-14-6-4-5-7-16(14)22-17/h4-9,15H,10-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55407431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).