1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one

C21H26N4O — CID 167300552

IUPAC1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one
SMILESCC1CCN(c2ccc(Nc3ccc4c(=O)n(C)n(C)c4c3)cc2)CC1
InChIInChI=1S/C21H26N4O/c1-15-10-12-25(13-11-15)18-7-4-16(5-8-18)22-17-6-9-19-20(14-17)23(2)24(3)21(19)26/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyFBODSGCORJAEER-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.86
Rot. Bonds3

About 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one

1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one (PubChem CID 167300552) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one
PubChem CID167300552
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one
SMILESCC1CCN(c2ccc(Nc3ccc4c(=O)n(C)n(C)c4c3)cc2)CC1
InChIInChI=1S/C21H26N4O/c1-15-10-12-25(13-11-15)18-7-4-16(5-8-18)22-17-6-9-19-20(14-17)23(2)24(3)21(19)26/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyFBODSGCORJAEER-UHFFFAOYSA-N
XLogP3.86
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
N-[6-[4-(4-methylpiperidin-1-yl)anilino]-3-pyridinyl]methanesulfonamide
CID 113021097
2-methyl-6-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112870788
2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112878930
2-methyl-6-(4-piperidin-1-ylanilino)-1H-indazol-3-one
CID 167300637
[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204507
azepan-1-yl-[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109218600
methyl N-[5-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]carbamate
CID 113035718
4-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridine-2-carboxamide
CID 109218893
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxopiperidine-4-carboxamide
CID 110682183
6-methyl-5-[4-(4-methylpiperidin-1-yl)anilino]-2H-1,2,4-triazin-3-one
CID 23412049

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one?
The IUPAC name of 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one (CID 167300552) is 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one.
What is the SMILES notation for 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one?
The canonical SMILES for 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one is CC1CCN(c2ccc(Nc3ccc4c(=O)n(C)n(C)c4c3)cc2)CC1.
What is the InChIKey of 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one?
The InChIKey is FBODSGCORJAEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-10-12-25(13-11-15)18-7-4-16(5-8-18)22-17-6-9-19-20(14-17)23(2)24(3)21(19)26/h4-9,14-15,22H,10-13H2,1-3H3.
What are the key properties of 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one?
1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one has a molecular weight of 350.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one is sourced from PubChem (CID 167300552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).