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

C23H37N5O — CID 45160910

IUPACazepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(CC)CC1)C2
InChIInChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h3,19H,1,4-18H2,2H3
InChIKeySUXSMAXWYSFQQG-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.58
Rot. Bonds5

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

azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45160910) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45160910
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Nameazepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(CC)CC1)C2
InChIInChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h3,19H,1,4-18H2,2H3
InChIKeySUXSMAXWYSFQQG-UHFFFAOYSA-N
XLogP2.58
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
morpholin-4-yl-(5-piperidin-1-yl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45163501
(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163700
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
[5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 134573901
[5-(4-cyclohexylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165351
[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26220935
azepan-1-yl-(1-methyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45164485

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45160910) is azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N1CCN(CC)CC1)C2.
What is the InChIKey of azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is SUXSMAXWYSFQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h3,19H,1,4-18H2,2H3.
What are the key properties of azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 399.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).