5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid

C30H35N5O3 — CID 58559043

IUPAC5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid
SMILESCc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCCCC(=O)O
InChIInChI=1S/C30H35N5O3/c1-19-14-22(15-20(2)23(19)9-5-6-10-26(36)37)28-32-29(38-34-28)27-24-11-12-30(3,4)16-25(24)35(33-27)18-21-8-7-13-31-17-21/h7-8,13-15,17H,5-6,9-12,16,18H2,1-4H3,(H,36,37)
InChIKeyLOSVJYLQNOEWTE-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.97
Rot. Bonds9

About 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid

5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid (PubChem CID 58559043) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid
PubChem CID58559043
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid
SMILESCc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCCCC(=O)O
InChIInChI=1S/C30H35N5O3/c1-19-14-22(15-20(2)23(19)9-5-6-10-26(36)37)28-32-29(38-34-28)27-24-11-12-30(3,4)16-25(24)35(33-27)18-21-8-7-13-31-17-21/h7-8,13-15,17H,5-6,9-12,16,18H2,1-4H3,(H,36,37)
InChIKeyLOSVJYLQNOEWTE-UHFFFAOYSA-N
XLogP5.97
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 42638060
3-(4-(5-(5-Butylpyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412658
[5-[2-(Pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 53239342
tert-butyl N-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 68338178
N-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 70945072
[5-[1-(Naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 42637067
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018547
5-[5-(2,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018558
5-[5-(2,5-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018576
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018580
1-(cyclopropylcarbonyl)-N-(4-methoxybenzyl)-3-methylpiperidine-3-carboxamide
CID 53018581
1-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(4-methylphenyl)ethan-1-one
CID 53018583

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid?
The IUPAC name of 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid (CID 58559043) is 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid?
The canonical SMILES for 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid is Cc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CCCCC(=O)O.
What is the InChIKey of 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid?
The InChIKey is LOSVJYLQNOEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-19-14-22(15-20(2)23(19)9-5-6-10-26(36)37)28-32-29(38-34-28)27-24-11-12-30(3,4)16-25(24)35(33-27)18-21-8-7-13-31-17-21/h7-8,13-15,17H,5-6,9-12,16,18H2,1-4H3,(H,36,37).
What are the key properties of 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid?
5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid has a molecular weight of 513.64 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoic acid is sourced from PubChem (CID 58559043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).