1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one

C23H29N5O — CID 175884172

IUPAC1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)nn(C)c3c2)CC1
InChIInChI=1S/C23H29N5O/c1-14(2)23(29)28-10-8-15(9-11-28)17-12-19(16-4-6-18(24)7-5-16)21-20(13-17)27(3)26-22(21)25/h4-7,12-15H,8-11,24H2,1-3H3,(H2,25,26)
InChIKeyZQAISAONNXUGTN-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.77
Rot. Bonds3

About 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 175884172) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID175884172
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)nn(C)c3c2)CC1
InChIInChI=1S/C23H29N5O/c1-14(2)23(29)28-10-8-15(9-11-28)17-12-19(16-4-6-18(24)7-5-16)21-20(13-17)27(3)26-22(21)25/h4-7,12-15H,8-11,24H2,1-3H3,(H2,25,26)
InChIKeyZQAISAONNXUGTN-UHFFFAOYSA-N
XLogP3.77
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 175884172) is 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)nn(C)c3c2)CC1.
What is the InChIKey of 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZQAISAONNXUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-14(2)23(29)28-10-8-15(9-11-28)17-12-19(16-4-6-18(24)7-5-16)21-20(13-17)27(3)26-22(21)25/h4-7,12-15H,8-11,24H2,1-3H3,(H2,25,26).
What are the key properties of 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 175884172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).