tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole

C29H38N6O2 — CID 158470090

IUPACtert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1.c1cc2[nH]ncc2cc1C1CCNCC1
InChIInChI=1S/C17H23N3O2.C12H15N3/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);1-2,7-9,13H,3-6H2,(H,14,15)
InChIKeyHGGATPRETXZLAG-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.71
Rot. Bonds2

About tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole

tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole (PubChem CID 158470090) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole.

Molecular Properties

Compound Nametert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole
PubChem CID158470090
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Nametert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1.c1cc2[nH]ncc2cc1C1CCNCC1
InChIInChI=1S/C17H23N3O2.C12H15N3/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);1-2,7-9,13H,3-6H2,(H,14,15)
InChIKeyHGGATPRETXZLAG-UHFFFAOYSA-N
XLogP5.71
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (3-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25008847
tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indazol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 145744930
tert-butyl N-[1-(1H-indazol-7-ylmethyl)-2-methylpiperidin-4-yl]carbamate
CID 75471093
2-(1H-indazol-5-yl)-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 171359135
5-{4-Fluoro-3-[(3-pyrrolidin-1-yl-propylamino)-methyl]-phenyl}-indazole-1-carboxylic acid tert-butyl ester
CID 68750572
bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone
CID 69421668
8-[[2-(1H-indazol-5-yl)-5-(trifluoromethyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578212
4-[5-(6-Fluoro-1H-indol-3-yl)-indazol-2-ylmethyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 118382278
tert-butyl 4-(5-(6-fluoro-1H-indol-3-yl)-2H-indazol-2-yl)piperidine-1-carboxylate
CID 118382494
tert-butyl 4-((5-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)methyl)piperidine-1-carboxylate
CID 118382647
tert-butyl 4-(5-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)piperidine-1-carboxylate
CID 118382763
tert-butyl 3-fluoro-4-(5-methyl-1H-indazol-6-yl)piperidine-1-carboxylate
CID 135273409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole?
The IUPAC name of tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole (CID 158470090) is tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole.
What is the SMILES notation for tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole?
The canonical SMILES for tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole is CC(C)(C)OC(=O)N1CCC(c2ccc3[nH]ncc3c2)CC1.c1cc2[nH]ncc2cc1C1CCNCC1.
What is the InChIKey of tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole?
The InChIKey is HGGATPRETXZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C12H15N3/c1-17(2,3)22-16(21)20-8-6-12(7-9-20)13-4-5-15-14(10-13)11-18-19-15;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h4-5,10-12H,6-9H2,1-3H3,(H,18,19);1-2,7-9,13H,3-6H2,(H,14,15).
What are the key properties of tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole?
tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole has a molecular weight of 502.66 g/mol, XLogP of 5.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-indazol-5-yl)piperidine-1-carboxylate;5-piperidin-4-yl-1H-indazole is sourced from PubChem (CID 158470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).