tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane

C24H39N5O3 — CID 178055485

IUPACtert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1nn(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(N)=O)ccc12
InChIInChI=1S/C22H33N5O3.C2H6/c1-16-18-8-7-17(20(23)28)15-19(18)27(24-16)10-6-5-9-25-11-13-26(14-12-25)21(29)30-22(2,3)4;1-2/h7-8,15H,5-6,9-14H2,1-4H3,(H2,23,28);1-2H3
InChIKeyMXSQDWJONZVADF-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane (PubChem CID 178055485) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane
PubChem CID178055485
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Nametert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1nn(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(N)=O)ccc12
InChIInChI=1S/C22H33N5O3.C2H6/c1-16-18-8-7-17(20(23)28)15-19(18)27(24-16)10-6-5-9-25-11-13-26(14-12-25)21(29)30-22(2,3)4;1-2/h7-8,15H,5-6,9-14H2,1-4H3,(H2,23,28);1-2H3
InChIKeyMXSQDWJONZVADF-UHFFFAOYSA-N
XLogP3.80
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[4-(5-hydroxy-6-methyl-2-pyridinyl)butyl]piperazine-1-carboxylate
CID 174179086
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55960777
tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55912296
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane (CID 178055485) is tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane is CC.Cc1nn(CCCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(N)=O)ccc12.
What is the InChIKey of tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane?
The InChIKey is MXSQDWJONZVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.C2H6/c1-16-18-8-7-17(20(23)28)15-19(18)27(24-16)10-6-5-9-25-11-13-26(14-12-25)21(29)30-22(2,3)4;1-2/h7-8,15H,5-6,9-14H2,1-4H3,(H2,23,28);1-2H3.
What are the key properties of tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane has a molecular weight of 445.61 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-carbamoyl-3-methylindazol-1-yl)butyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 178055485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).