2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C24H33N5O3 — CID 66953039

IUPAC2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCN3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H33N5O3/c1-16-22-20(14-24(2,3)15-21(22)30)29(27-16)17-5-6-18(23(25)31)19(13-17)26-7-4-8-28-9-11-32-12-10-28/h5-6,13,26H,4,7-12,14-15H2,1-3H3,(H2,25,31)
InChIKeyHFSSKSPCLKWZNV-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.57
Rot. Bonds7

About 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66953039) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66953039
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCN3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H33N5O3/c1-16-22-20(14-24(2,3)15-21(22)30)29(27-16)17-5-6-18(23(25)31)19(13-17)26-7-4-8-28-9-11-32-12-10-28/h5-6,13,26H,4,7-12,14-15H2,1-3H3,(H2,25,31)
InChIKeyHFSSKSPCLKWZNV-UHFFFAOYSA-N
XLogP2.57
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 25094076
2-[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 90075515
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952874
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728494
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728492
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-propan-2-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118214932
2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67146472
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
CID 160688530
[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate
CID 130347057
(3R)-3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67146632

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66953039) is 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCCCN3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is HFSSKSPCLKWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16-22-20(14-24(2,3)15-21(22)30)29(27-16)17-5-6-18(23(25)31)19(13-17)26-7-4-8-28-9-11-32-12-10-28/h5-6,13,26H,4,7-12,14-15H2,1-3H3,(H2,25,31).
What are the key properties of 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 439.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66953039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).