azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

C26H34N4O — CID 26134079

IUPACazepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2
InChIInChI=1S/C26H34N4O/c1-2-13-30-24-12-11-21(27-22-16-19-9-5-6-10-20(19)17-22)18-23(24)25(28-30)26(31)29-14-7-3-4-8-15-29/h2,5-6,9-10,21-22,27H,1,3-4,7-8,11-18H2/t21-/m1/s1
InChIKeyYZURTSINTCOMRP-OAQYLSRUSA-N
MW418.59 g/mol
LogP3.70
Rot. Bonds5

About azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 26134079) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID26134079
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Nameazepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2
InChIInChI=1S/C26H34N4O/c1-2-13-30-24-12-11-21(27-22-16-19-9-5-6-10-20(19)17-22)18-23(24)25(28-30)26(31)29-14-7-3-4-8-15-29/h2,5-6,9-10,21-22,27H,1,3-4,7-8,11-18H2/t21-/m1/s1
InChIKeyYZURTSINTCOMRP-OAQYLSRUSA-N
XLogP3.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.70
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

[5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45162887
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
piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160663
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
[(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-[(2-methoxyphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45165411
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162837
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of 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) is azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2.
What is the InChIKey of azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is YZURTSINTCOMRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N4O/c1-2-13-30-24-12-11-21(27-22-16-19-9-5-6-10-20(19)17-22)18-23(24)25(28-30)26(31)29-14-7-3-4-8-15-29/h2,5-6,9-10,21-22,27H,1,3-4,7-8,11-18H2/t21-/m1/s1.
What are the key properties of azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 418.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 26134079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).