3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

C28H32N4O2 — CID 42434660

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c(CNCCn3nc(C)cc3C)cc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C28H32N4O2/c1-19-13-20(2)32(30-19)12-11-29-17-25-15-24-14-22-5-4-6-23(22)16-27(24)31(28(25)33)18-21-7-9-26(34-3)10-8-21/h7-10,13-16,29H,4-6,11-12,17-18H2,1-3H3
InChIKeyDZLUXJRYECEGIB-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.15
Rot. Bonds8

About 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (PubChem CID 42434660) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
PubChem CID42434660
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c(CNCCn3nc(C)cc3C)cc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C28H32N4O2/c1-19-13-20(2)32(30-19)12-11-29-17-25-15-24-14-22-5-4-6-23(22)16-27(24)31(28(25)33)18-21-7-9-26(34-3)10-8-21/h7-10,13-16,29H,4-6,11-12,17-18H2,1-3H3
InChIKeyDZLUXJRYECEGIB-UHFFFAOYSA-N
XLogP4.15
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 118758749
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
CID 126466920
3-[(3-hydroxypropylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 26341732
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
1-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperidin-2-one
CID 134296947
(3R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42241137
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methoxypyridin-2-amine
CID 104696655
3-[(furan-2-ylmethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 26363503
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
3-[(4-ethylanilino)methyl]-1-[(4-fluorophenyl)methyl]-7-methoxyquinolin-2-one
CID 75527780

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (CID 42434660) is 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is COc1ccc(Cn2c(=O)c(CNCCn3nc(C)cc3C)cc3cc4c(cc32)CCC4)cc1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
The InChIKey is DZLUXJRYECEGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-13-20(2)32(30-19)12-11-29-17-25-15-24-14-22-5-4-6-23(22)16-27(24)31(28(25)33)18-21-7-9-26(34-3)10-8-21/h7-10,13-16,29H,4-6,11-12,17-18H2,1-3H3.
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?
3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is sourced from PubChem (CID 42434660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).