[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C21H32N4O — CID 45163700

IUPAC[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESC=CCN(CC=C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1
InChIInChI=1S/C21H32N4O/c1-4-12-23(13-5-2)17-10-11-19-18(16-17)20(22-25(19)6-3)21(26)24-14-8-7-9-15-24/h4-5,17H,1-2,6-16H2,3H3
InChIKeyOAKNKXNSGJDNND-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.06
Rot. Bonds7

About [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 45163700) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID45163700
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESC=CCN(CC=C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1
InChIInChI=1S/C21H32N4O/c1-4-12-23(13-5-2)17-10-11-19-18(16-17)20(22-25(19)6-3)21(26)24-14-8-7-9-15-24/h4-5,17H,1-2,6-16H2,3H3
InChIKeyOAKNKXNSGJDNND-UHFFFAOYSA-N
XLogP3.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164216
[5-[2-(diethylamino)ethyl-methylamino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45161493
azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164525
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160910
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
(5S)-5-(diethylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 28737608
[5-[butyl(methyl)amino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45162163

Frequently Asked Questions

What is the IUPAC name of [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 45163700) is [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is C=CCN(CC=C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1.
What is the InChIKey of [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is OAKNKXNSGJDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-4-12-23(13-5-2)17-10-11-19-18(16-17)20(22-25(19)6-3)21(26)24-14-8-7-9-15-24/h4-5,17H,1-2,6-16H2,3H3.
What are the key properties of [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 356.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(prop-2-enyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45163700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).