tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate

C27H36N4O5 — CID 171786679

IUPACtert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
SMILESCn1nc(C(C=O)CCC=O)c2ccc(C3CCN(C(=O)C4CN(C(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-26(35)31-15-21(16-31)25(34)30-11-9-18(10-12-30)19-7-8-22-23(14-19)29(4)28-24(22)20(17-33)6-5-13-32/h7-8,13-14,17-18,20-21H,5-6,9-12,15-16H2,1-4H3
InChIKeyIQMTVQLIWGPQMZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 171786679) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID171786679
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
SMILESCn1nc(C(C=O)CCC=O)c2ccc(C3CCN(C(=O)C4CN(C(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-26(35)31-15-21(16-31)25(34)30-11-9-18(10-12-30)19-7-8-22-23(14-19)29(4)28-24(22)20(17-33)6-5-13-32/h7-8,13-14,17-18,20-21H,5-6,9-12,15-16H2,1-4H3
InChIKeyIQMTVQLIWGPQMZ-UHFFFAOYSA-N
XLogP3.41
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-[2-[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 165371345
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
CID 118378615
tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate
CID 170278400
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate (CID 171786679) is tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate is Cn1nc(C(C=O)CCC=O)c2ccc(C3CCN(C(=O)C4CN(C(=O)OC(C)(C)C)C4)CC3)cc21.
What is the InChIKey of tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is IQMTVQLIWGPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-27(2,3)36-26(35)31-15-21(16-31)25(34)30-11-9-18(10-12-30)19-7-8-22-23(14-19)29(4)28-24(22)20(17-33)6-5-13-32/h7-8,13-14,17-18,20-21H,5-6,9-12,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 171786679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).