3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one

C27H32N4O3 — CID 118758749

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
SMILESCOc1cc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C27H32N4O3/c1-18-6-8-21(9-7-18)17-30-24-15-26(34-5)25(33-4)14-22(24)13-23(27(30)32)16-28-10-11-31-20(3)12-19(2)29-31/h6-9,12-15,28H,10-11,16-17H2,1-5H3
InChIKeyJHVPOCPACUMWNR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.98
Rot. Bonds9

About 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one

3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one (PubChem CID 118758749) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
PubChem CID118758749
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
SMILESCOc1cc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C27H32N4O3/c1-18-6-8-21(9-7-18)17-30-24-15-26(34-5)25(33-4)14-22(24)13-23(27(30)32)16-28-10-11-31-20(3)12-19(2)29-31/h6-9,12-15,28H,10-11,16-17H2,1-5H3
InChIKeyJHVPOCPACUMWNR-UHFFFAOYSA-N
XLogP3.98
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one (CID 118758749) is 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one is COc1cc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
The InChIKey is JHVPOCPACUMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-18-6-8-21(9-7-18)17-30-24-15-26(34-5)25(33-4)14-22(24)13-23(27(30)32)16-28-10-11-31-20(3)12-19(2)29-31/h6-9,12-15,28H,10-11,16-17H2,1-5H3.
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one?
3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one has a molecular weight of 460.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one is sourced from PubChem (CID 118758749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).