1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole

C18H26N6O2 — CID 162715857

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole
SMILESCN1CCN(C2CCN(c3nn(C)c4cc([N+](=O)[O-])ccc34)CC2)CC1
InChIInChI=1S/C18H26N6O2/c1-20-9-11-22(12-10-20)14-5-7-23(8-6-14)18-16-4-3-15(24(25)26)13-17(16)21(2)19-18/h3-4,13-14H,5-12H2,1-2H3
InChIKeyRDRZGDJKGHKEMU-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.70
Rot. Bonds3

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole

1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole (PubChem CID 162715857) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole
PubChem CID162715857
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole
SMILESCN1CCN(C2CCN(c3nn(C)c4cc([N+](=O)[O-])ccc34)CC2)CC1
InChIInChI=1S/C18H26N6O2/c1-20-9-11-22(12-10-20)14-5-7-23(8-6-14)18-16-4-3-15(24(25)26)13-17(16)21(2)19-18/h3-4,13-14H,5-12H2,1-2H3
InChIKeyRDRZGDJKGHKEMU-UHFFFAOYSA-N
XLogP1.70
TPSA70.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole (CID 162715857) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole is CN1CCN(C2CCN(c3nn(C)c4cc([N+](=O)[O-])ccc34)CC2)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole?
The InChIKey is RDRZGDJKGHKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-20-9-11-22(12-10-20)14-5-7-23(8-6-14)18-16-4-3-15(24(25)26)13-17(16)21(2)19-18/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole?
1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole has a molecular weight of 358.45 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-nitroindazole is sourced from PubChem (CID 162715857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).