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

C23H36N4O — CID 26227373

IUPACazepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1CCCCC1)C2
InChIInChI=1S/C23H36N4O/c1-2-14-27-21-13-12-19(24-18-10-6-5-7-11-18)17-20(21)22(25-27)23(28)26-15-8-3-4-9-16-26/h2,18-19,24H,1,3-17H2/t19-/m0/s1
InChIKeyHSCMSMJRFNNIFQ-IBGZPJMESA-N
MW384.57 g/mol
LogP3.86
Rot. Bonds5

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

azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 26227373) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID26227373
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Nameazepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1CCCCC1)C2
InChIInChI=1S/C23H36N4O/c1-2-14-27-21-13-12-19(24-18-10-6-5-7-11-18)17-20(21)22(25-27)23(28)26-15-8-3-4-9-16-26/h2,18-19,24H,1,3-17H2/t19-/m0/s1
InChIKeyHSCMSMJRFNNIFQ-IBGZPJMESA-N
XLogP3.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.86
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-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
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-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45162887

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 26227373) is azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1CCCCC1)C2.
What is the InChIKey of azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is HSCMSMJRFNNIFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36N4O/c1-2-14-27-21-13-12-19(24-18-10-6-5-7-11-18)17-20(21)22(25-27)23(28)26-15-8-3-4-9-16-26/h2,18-19,24H,1,3-17H2/t19-/m0/s1.
What are the key properties of azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 384.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 26227373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).