tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

C19H24ClN5O4 — CID 71112749

IUPACtert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)n2nc(Cl)c3ccccc32)CC1
InChIInChI=1S/C19H24ClN5O4/c1-19(2,3)29-18(28)24-10-8-12(9-11-24)16(26)21-22-17(27)25-14-7-5-4-6-13(14)15(20)23-25/h4-7,12H,8-11H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyVJMADLUAMMRHTC-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 71112749) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID71112749
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Nametert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)n2nc(Cl)c3ccccc32)CC1
InChIInChI=1S/C19H24ClN5O4/c1-19(2,3)29-18(28)24-10-8-12(9-11-24)16(26)21-22-17(27)25-14-7-5-4-6-13(14)15(20)23-25/h4-7,12H,8-11H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyVJMADLUAMMRHTC-UHFFFAOYSA-N
XLogP2.93
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
tert-butyl 4-(2-benzofuran-1-carbonyl)piperidine-1-carboxylate
CID 141001592
tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 40716679
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 46651526
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[(1-propylbenzimidazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 29322747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (CID 71112749) is tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)n2nc(Cl)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VJMADLUAMMRHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4/c1-19(2,3)29-18(28)24-10-8-12(9-11-24)16(26)21-22-17(27)25-14-7-5-4-6-13(14)15(20)23-25/h4-7,12H,8-11H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 421.89 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).