tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C24H30N5O4+ — CID 153382482

IUPACtert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)/[N+](=C\C3CC(O)C3)N=C4)no2)CC1
InChIInChI=1S/C24H30N5O4/c1-24(2,3)32-23(31)28-8-6-16(7-9-28)22-26-21(27-33-22)17-4-5-18-13-25-29(20(18)12-17)14-15-10-19(30)11-15/h4-5,12-16,19,30H,6-11H2,1-3H3/q+1/b29-14+
InChIKeyCDOQQNJBYOOICN-IPPBACCNSA-N
MW452.54 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 153382482) has the molecular formula C24H30N5O4+ and a molecular weight of 452.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID153382482
Molecular FormulaC24H30N5O4+
Molecular Weight452.54 g/mol
Exact Mass452.23
IUPAC Nametert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)/[N+](=C\C3CC(O)C3)N=C4)no2)CC1
InChIInChI=1S/C24H30N5O4/c1-24(2,3)32-23(31)28-8-6-16(7-9-28)22-26-21(27-33-22)17-4-5-18-13-25-29(20(18)12-17)14-15-10-19(30)11-15/h4-5,12-16,19,30H,6-11H2,1-3H3/q+1/b29-14+
InChIKeyCDOQQNJBYOOICN-IPPBACCNSA-N
XLogP3.68
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 4-[3-[2-(oxolan-3-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439530
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl 4-[3-(1-methylimidazo[1,5-a]pyridin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142337967
tert-butyl 4-[3-(2-oxo-1-propan-2-yl-3H-indol-6-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478427
tert-butyl 4-[3-[2-(1-acetylazetidin-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477535
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477759
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179
tert-butyl 4-[3-[2-(1-ethylazetidin-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439497
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 3-[6-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]azetidine-1-carboxylate;ethane
CID 142338166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 153382482) is tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)/[N+](=C\C3CC(O)C3)N=C4)no2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is CDOQQNJBYOOICN-IPPBACCNSA-N. The full InChI is InChI=1S/C24H30N5O4/c1-24(2,3)32-23(31)28-8-6-16(7-9-28)22-26-21(27-33-22)17-4-5-18-13-25-29(20(18)12-17)14-15-10-19(30)11-15/h4-5,12-16,19,30H,6-11H2,1-3H3/q+1/b29-14+.
What are the key properties of tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1E)-1-[(3-hydroxycyclobutyl)methylidene]indazol-1-ium-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153382482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).