8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide

C26H27N5O3 — CID 46232642

IUPAC8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C26H27N5O3/c1-15-4-9-20(24-16(2)29-30-17(24)3)25-23(15)22(32)14-21(28-25)26(33)27-18-5-7-19(8-6-18)31-10-12-34-13-11-31/h4-9,14H,10-13H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyVUHQMJMGDDIHTP-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.93
Rot. Bonds4

About 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide

8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 46232642) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound Name8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
PubChem CID46232642
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C26H27N5O3/c1-15-4-9-20(24-16(2)29-30-17(24)3)25-23(15)22(32)14-21(28-25)26(33)27-18-5-7-19(8-6-18)31-10-12-34-13-11-31/h4-9,14H,10-13H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyVUHQMJMGDDIHTP-UHFFFAOYSA-N
XLogP3.93
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Indenopyrazole 5l
CID 5329615
Indenopyrazole 8a
CID 5329617
Indenopyrazole 8e
CID 5329621
Indenopyrazole 8g
CID 5329623
Indenopyrazole 8h
CID 5329624
3-morpholin-4-yl-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155516442
N-(2-methoxyethyl)-3-(5-(4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrazol-3-yl)benzamide
CID 53320223
N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 155514548
N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-3-morpholin-4-yl-4-(trifluoromethyl)benzamide
CID 155544511
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-(methylamino)-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 44191419
3-(Dimethylamino)-N-{1-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-YL}benzamide
CID 49665554
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99032446

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide (CID 46232642) is 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide is Cc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c12.
What is the InChIKey of 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is VUHQMJMGDDIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15-4-9-20(24-16(2)29-30-17(24)3)25-23(15)22(32)14-21(28-25)26(33)27-18-5-7-19(8-6-18)31-10-12-34-13-11-31/h4-9,14H,10-13H2,1-3H3,(H,27,33)(H,28,32)(H,29,30).
What are the key properties of 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 46232642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).