[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C23H30N4O2 — CID 45163692

IUPAC[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCOCC2)c2c1CCC(NCc1cccc(C)c1)C2
InChIInChI=1S/C23H30N4O2/c1-3-9-27-21-8-7-19(24-16-18-6-4-5-17(2)14-18)15-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h3-6,14,19,24H,1,7-13,15-16H2,2H3
InChIKeyJKGFFEBYNFUKQB-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.50
Rot. Bonds6

About [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 45163692) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
PubChem CID45163692
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCOCC2)c2c1CCC(NCc1cccc(C)c1)C2
InChIInChI=1S/C23H30N4O2/c1-3-9-27-21-8-7-19(24-16-18-6-4-5-17(2)14-18)15-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h3-6,14,19,24H,1,7-13,15-16H2,2H3
InChIKeyJKGFFEBYNFUKQB-UHFFFAOYSA-N
XLogP2.50
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-[(3-fluoro-4-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26222813
[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26214227
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
[(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26140783
[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45161243
[5-[(3-fluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163484
[(5R)-5-[2-(4-methoxyphenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26227269
[(5R)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26228095
[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26226301
[(5R)-5-[(4-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26225774
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070

Frequently Asked Questions

What is the IUPAC name of [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 45163692) is [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCOCC2)c2c1CCC(NCc1cccc(C)c1)C2.
What is the InChIKey of [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is JKGFFEBYNFUKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-9-27-21-8-7-19(24-16-18-6-4-5-17(2)14-18)15-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h3-6,14,19,24H,1,7-13,15-16H2,2H3.
What are the key properties of [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 394.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45163692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).