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

C54H88ClN9O4 — CID 159803038

IUPACtert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride
SMILESC.C.C.C.CC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2[nH]ncc2c1.Cc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc2c(cnn2C2CCNCC2)c1.Cl
InChIInChI=1S/C18H25N3O2.C13H17N3.C11H21NO2.C8H8N2.4CH4.ClH/c1-13-5-6-16-14(11-13)12-19-21(16)15-7-9-20(10-8-15)17(22)23-18(2,3)4;1-10-2-3-13-11(8-10)9-15-16(13)12-4-6-14-7-5-12;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h5-6,11-12,15H,7-10H2,1-4H3;2-3,8-9,12,14H,4-7H2,1H3;9H,5-8H2,1-4H3;2-5H,1H3,(H,9,10);4*1H4;1H
InChIKeyGXWBTZWVNQTTEX-UHFFFAOYSA-N
MW962.81 g/mol
LogP13.68
Rot. Bonds2

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

tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride (PubChem CID 159803038) has the molecular formula C54H88ClN9O4 and a molecular weight of 962.81 g/mol. Its IUPAC name is tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride
PubChem CID159803038
Molecular FormulaC54H88ClN9O4
Molecular Weight962.81 g/mol
Exact Mass961.66
IUPAC Nametert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride
SMILESC.C.C.C.CC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2[nH]ncc2c1.Cc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc2c(cnn2C2CCNCC2)c1.Cl
InChIInChI=1S/C18H25N3O2.C13H17N3.C11H21NO2.C8H8N2.4CH4.ClH/c1-13-5-6-16-14(11-13)12-19-21(16)15-7-9-20(10-8-15)17(22)23-18(2,3)4;1-10-2-3-13-11(8-10)9-15-16(13)12-4-6-14-7-5-12;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h5-6,11-12,15H,7-10H2,1-4H3;2-3,8-9,12,14H,4-7H2,1H3;9H,5-8H2,1-4H3;2-5H,1H3,(H,9,10);4*1H4;1H
InChIKeyGXWBTZWVNQTTEX-UHFFFAOYSA-N
XLogP13.68
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.81
LogP ≤ 513.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 56942350
N-[(1S,5S)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 66807038
tert-butyl 4-[4-(4-fluorophenyl)-5-(1H-indazol-5-yl)indazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
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Tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane
CID 158246711
tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;deuterioethane;5-piperidin-4-yl-1H-indazole;2,2,2-trifluoroacetaldehyde
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tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-[(1-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
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CID 161023623
Tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate
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tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 175639106
tert-butyl N-[[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 59159030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride?
The IUPAC name of tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride (CID 159803038) is tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride.
What is the SMILES notation for tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride?
The canonical SMILES for tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride is C.C.C.C.CC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2[nH]ncc2c1.Cc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc2c(cnn2C2CCNCC2)c1.Cl.
What is the InChIKey of tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride?
The InChIKey is GXWBTZWVNQTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.C13H17N3.C11H21NO2.C8H8N2.4CH4.ClH/c1-13-5-6-16-14(11-13)12-19-21(16)15-7-9-20(10-8-15)17(22)23-18(2,3)4;1-10-2-3-13-11(8-10)9-15-16(13)12-4-6-14-7-5-12;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-6-2-3-8-7(4-6)5-9-10-8;;;;;/h5-6,11-12,15H,7-10H2,1-4H3;2-3,8-9,12,14H,4-7H2,1H3;9H,5-8H2,1-4H3;2-5H,1H3,(H,9,10);4*1H4;1H.
What are the key properties of tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride?
tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride has a molecular weight of 962.81 g/mol, XLogP of 13.68, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1H-indazole;5-methyl-1-piperidin-4-ylindazole;hydrochloride is sourced from PubChem (CID 159803038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).