[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C23H37N5O — CID 45162837

IUPAC[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCC1CCCCC1)C2
InChIInChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(24-17-18-7-5-4-6-8-18)16-20(21)22(25-28)23(29)27-14-12-26(2)13-15-27/h3,18-19,24H,1,4-17H2,2H3
InChIKeyLLMANDRGGGCHDM-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.48
Rot. Bonds6

About [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 45162837) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID45162837
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCC1CCCCC1)C2
InChIInChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(24-17-18-7-5-4-6-8-18)16-20(21)22(25-28)23(29)27-14-12-26(2)13-15-27/h3,18-19,24H,1,4-17H2,2H3
InChIKeyLLMANDRGGGCHDM-UHFFFAOYSA-N
XLogP2.48
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 45162837) is [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCC1CCCCC1)C2.
What is the InChIKey of [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LLMANDRGGGCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(24-17-18-7-5-4-6-8-18)16-20(21)22(25-28)23(29)27-14-12-26(2)13-15-27/h3,18-19,24H,1,4-17H2,2H3.
What are the key properties of [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.58 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 45162837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).