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

C24H38N4O — CID 45162557

IUPACazepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NC1CCCCCC1)C2
InChIInChI=1S/C24H38N4O/c1-2-15-28-22-14-13-20(25-19-11-7-3-4-8-12-19)18-21(22)23(26-28)24(29)27-16-9-5-6-10-17-27/h2,19-20,25H,1,3-18H2
InChIKeyKUVBMJYZADJDBM-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.26
Rot. Bonds5

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

azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45162557) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45162557
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Nameazepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NC1CCCCCC1)C2
InChIInChI=1S/C24H38N4O/c1-2-15-28-22-14-13-20(25-19-11-7-3-4-8-12-19)18-21(22)23(26-28)24(29)27-16-9-5-6-10-17-27/h2,19-20,25H,1,3-18H2
InChIKeyKUVBMJYZADJDBM-UHFFFAOYSA-N
XLogP4.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26134079
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
(5R)-5-(cycloheptylamino)-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26231873
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163550
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160663
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162837

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45162557) is azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NC1CCCCCC1)C2.
What is the InChIKey of azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is KUVBMJYZADJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-2-15-28-22-14-13-20(25-19-11-7-3-4-8-12-19)18-21(22)23(26-28)24(29)27-16-9-5-6-10-17-27/h2,19-20,25H,1,3-18H2.
What are the key properties of azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 398.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45162557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).