2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole

C52H62N8O5 — CID 160528771

IUPAC2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole
SMILESCNC(=O)c1cc(C(=O)N2CCC(c3ccc4[nH]ncc4c3)CC2)c(C)cc1C1CCC1.CNC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.c1cc2[nH]ncc2cc1C1CCNCC1
InChIInChI=1S/C26H30N4O2.C14H17NO3.C12H15N3/c1-16-12-22(18-4-3-5-18)23(25(31)27-2)14-21(16)26(32)30-10-8-17(9-11-30)19-6-7-24-20(13-19)15-28-29-24;1-8-6-11(9-4-3-5-9)12(13(16)15-2)7-10(8)14(17)18;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h6-7,12-15,17-18H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,29);6-7,9H,3-5H2,1-2H3,(H,15,16)(H,17,18);1-2,7-9,13H,3-6H2,(H,14,15)
InChIKeyQVGHPSOUHWCPJB-UHFFFAOYSA-N
MW879.12 g/mol
LogP8.87
Rot. Bonds8

About 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole

2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole (PubChem CID 160528771) has the molecular formula C52H62N8O5 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole.

Molecular Properties

Compound Name2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole
PubChem CID160528771
Molecular FormulaC52H62N8O5
Molecular Weight879.12 g/mol
Exact Mass878.48
IUPAC Name2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole
SMILESCNC(=O)c1cc(C(=O)N2CCC(c3ccc4[nH]ncc4c3)CC2)c(C)cc1C1CCC1.CNC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.c1cc2[nH]ncc2cc1C1CCNCC1
InChIInChI=1S/C26H30N4O2.C14H17NO3.C12H15N3/c1-16-12-22(18-4-3-5-18)23(25(31)27-2)14-21(16)26(32)30-10-8-17(9-11-30)19-6-7-24-20(13-19)15-28-29-24;1-8-6-11(9-4-3-5-9)12(13(16)15-2)7-10(8)14(17)18;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h6-7,12-15,17-18H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,29);6-7,9H,3-5H2,1-2H3,(H,15,16)(H,17,18);1-2,7-9,13H,3-6H2,(H,14,15)
InChIKeyQVGHPSOUHWCPJB-UHFFFAOYSA-N
XLogP8.87
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole with MolForge

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Related Compounds

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228
2-cyclobutyl-5-(4-imidazo[1,2-a]pyridin-6-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide
CID 90066765
2-cyclobutyl-5-(4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide;ethane;methanol
CID 168884255
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
N,2-dimethyl-5-piperidin-4-ylbenzamide
CID 171361874
5-pyrrolidin-3-yl-1H-indazole
CID 82405322
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
N-methyl-1H-indazole-5-carboxamide
CID 22934041
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole?
The IUPAC name of 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole (CID 160528771) is 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole.
What is the SMILES notation for 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole?
The canonical SMILES for 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole is CNC(=O)c1cc(C(=O)N2CCC(c3ccc4[nH]ncc4c3)CC2)c(C)cc1C1CCC1.CNC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.c1cc2[nH]ncc2cc1C1CCNCC1.
What is the InChIKey of 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole?
The InChIKey is QVGHPSOUHWCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2.C14H17NO3.C12H15N3/c1-16-12-22(18-4-3-5-18)23(25(31)27-2)14-21(16)26(32)30-10-8-17(9-11-30)19-6-7-24-20(13-19)15-28-29-24;1-8-6-11(9-4-3-5-9)12(13(16)15-2)7-10(8)14(17)18;1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h6-7,12-15,17-18H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,29);6-7,9H,3-5H2,1-2H3,(H,15,16)(H,17,18);1-2,7-9,13H,3-6H2,(H,14,15).
What are the key properties of 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole?
2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole has a molecular weight of 879.12 g/mol, XLogP of 8.87, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole is sourced from PubChem (CID 160528771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).