methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C28H41N5O3 — CID 178161043

IUPACmethyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESC=CCCC(C(=O)NC)c1nn(C)c2cc(N3CCC(CC4CCN(C(=O)OC)CC4)CC3)ccc12
InChIInChI=1S/C28H41N5O3/c1-5-6-7-24(27(34)29-2)26-23-9-8-22(19-25(23)31(3)30-26)32-14-10-20(11-15-32)18-21-12-16-33(17-13-21)28(35)36-4/h5,8-9,19-21,24H,1,6-7,10-18H2,2-4H3,(H,29,34)
InChIKeyXTZKUOIPGWBKTO-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161043) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID178161043
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Namemethyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESC=CCCC(C(=O)NC)c1nn(C)c2cc(N3CCC(CC4CCN(C(=O)OC)CC4)CC3)ccc12
InChIInChI=1S/C28H41N5O3/c1-5-6-7-24(27(34)29-2)26-23-9-8-22(19-25(23)31(3)30-26)32-14-10-20(11-15-32)18-21-12-16-33(17-13-21)28(35)36-4/h5,8-9,19-21,24H,1,6-7,10-18H2,2-4H3,(H,29,34)
InChIKeyXTZKUOIPGWBKTO-UHFFFAOYSA-N
XLogP4.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
CID 177020832
ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
CID 156799215
2-(6-ethyl-1-methylindazol-3-yl)-N-methyl-5-oxopentanamide;propane
CID 170749039
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
ethyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 178161660
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 178161127
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161715
[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
CID 172590323
ethyl (2R,4S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
CID 178160908
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161043) is methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is C=CCCC(C(=O)NC)c1nn(C)c2cc(N3CCC(CC4CCN(C(=O)OC)CC4)CC3)ccc12.
What is the InChIKey of methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is XTZKUOIPGWBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-5-6-7-24(27(34)29-2)26-23-9-8-22(19-25(23)31(3)30-26)32-14-10-20(11-15-32)18-21-12-16-33(17-13-21)28(35)36-4/h5,8-9,19-21,24H,1,6-7,10-18H2,2-4H3,(H,29,34).
What are the key properties of methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 495.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).