2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one

C19H24N4O4 — CID 90953263

IUPAC2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C([N+](=O)[O-])C2c2cccnc2)C1
InChIInChI=1S/C19H24N4O4/c1-19(2)8-13-17(15(24)9-19)16(12-4-3-6-21-10-12)18(23(25)26)14(22-13)11-27-7-5-20/h3-4,6,10,16-17H,5,7-9,11,20H2,1-2H3
InChIKeyMWKCDCZVHMIKAV-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.09
Rot. Bonds6

About 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one

2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one (PubChem CID 90953263) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
PubChem CID90953263
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C([N+](=O)[O-])C2c2cccnc2)C1
InChIInChI=1S/C19H24N4O4/c1-19(2)8-13-17(15(24)9-19)16(12-4-3-6-21-10-12)18(23(25)26)14(22-13)11-27-7-5-20/h3-4,6,10,16-17H,5,7-9,11,20H2,1-2H3
InChIKeyMWKCDCZVHMIKAV-UHFFFAOYSA-N
XLogP2.09
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91574143
2-(2-aminoethoxymethyl)-N-ethyl-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91119794
ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90962812
2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90790428
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91070747
2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90914039
ethyl 2-(2-aminoethoxymethyl)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90851683
ethyl 2-(2-aminoethoxymethyl)-4-(2-hydroxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91271313
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3-thiazol-4-yl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90715480
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one (CID 90953263) is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2C(=NC(COCCN)=C([N+](=O)[O-])C2c2cccnc2)C1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
The InChIKey is MWKCDCZVHMIKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(2)8-13-17(15(24)9-19)16(12-4-3-6-21-10-12)18(23(25)26)14(22-13)11-27-7-5-20/h3-4,6,10,16-17H,5,7-9,11,20H2,1-2H3.
What are the key properties of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one?
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one has a molecular weight of 372.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 90953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).