tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride

C36H55ClN6O4 — CID 158034252

IUPACtert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride
SMILESC.CCOc1c(C)ccc2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1.CCOc1c(C)ccc2c1cnn2C1CCNCC1.Cl
InChIInChI=1S/C20H29N3O3.C15H21N3O.CH4.ClH/c1-6-25-18-14(2)7-8-17-16(18)13-21-23(17)15-9-11-22(12-10-15)19(24)26-20(3,4)5;1-3-19-15-11(2)4-5-14-13(15)10-17-18(14)12-6-8-16-9-7-12;;/h7-8,13,15H,6,9-12H2,1-5H3;4-5,10,12,16H,3,6-9H2,1-2H3;1H4;1H
InChIKeyHIBATXBMZLBIGK-UHFFFAOYSA-N
MW671.33 g/mol
LogP8.04
Rot. Bonds6

About tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride

tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride (PubChem CID 158034252) has the molecular formula C36H55ClN6O4 and a molecular weight of 671.33 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride
PubChem CID158034252
Molecular FormulaC36H55ClN6O4
Molecular Weight671.33 g/mol
Exact Mass670.40
IUPAC Nametert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride
SMILESC.CCOc1c(C)ccc2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1.CCOc1c(C)ccc2c1cnn2C1CCNCC1.Cl
InChIInChI=1S/C20H29N3O3.C15H21N3O.CH4.ClH/c1-6-25-18-14(2)7-8-17-16(18)13-21-23(17)15-9-11-22(12-10-15)19(24)26-20(3,4)5;1-3-19-15-11(2)4-5-14-13(15)10-17-18(14)12-6-8-16-9-7-12;;/h7-8,13,15H,6,9-12H2,1-5H3;4-5,10,12,16H,3,6-9H2,1-2H3;1H4;1H
InChIKeyHIBATXBMZLBIGK-UHFFFAOYSA-N
XLogP8.04
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.33
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

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tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
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tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride?
The IUPAC name of tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride (CID 158034252) is tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride is C.CCOc1c(C)ccc2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1.CCOc1c(C)ccc2c1cnn2C1CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride?
The InChIKey is HIBATXBMZLBIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.C15H21N3O.CH4.ClH/c1-6-25-18-14(2)7-8-17-16(18)13-21-23(17)15-9-11-22(12-10-15)19(24)26-20(3,4)5;1-3-19-15-11(2)4-5-14-13(15)10-17-18(14)12-6-8-16-9-7-12;;/h7-8,13,15H,6,9-12H2,1-5H3;4-5,10,12,16H,3,6-9H2,1-2H3;1H4;1H.
What are the key properties of tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride?
tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride has a molecular weight of 671.33 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxy-5-methylindazol-1-yl)piperidine-1-carboxylate;4-ethoxy-5-methyl-1-piperidin-4-ylindazole;methane;hydrochloride is sourced from PubChem (CID 158034252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).