2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile

C20H24N4O3 — CID 90914039

IUPAC2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2)9-15-19(17(25)10-20)18(13-3-6-24(26)7-4-13)14(11-22)16(23-15)12-27-8-5-21/h3-4,6-7,18-19H,5,8-10,12,21H2,1-2H3
InChIKeyNQFYAPQWGNHGKY-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.62
Rot. Bonds5

About 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile

2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 90914039) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID90914039
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2)9-15-19(17(25)10-20)18(13-3-6-24(26)7-4-13)14(11-22)16(23-15)12-27-8-5-21/h3-4,6-7,18-19H,5,8-10,12,21H2,1-2H3
InChIKeyNQFYAPQWGNHGKY-UHFFFAOYSA-N
XLogP1.62
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90790428
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)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91070747
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 90953263
ethyl 2-(2-aminoethoxymethyl)-4-(2-hydroxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91271313
methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91574143
ethyl 2-(2-aminoethoxymethyl)-4-imidazo[1,2-a]pyridin-7-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90738519
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91037857
2-(2-aminoethoxymethyl)-N-ethyl-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91119794
ethyl 2-(2-aminoethoxymethyl)-4-imidazo[1,2-a]pyridin-6-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91385867
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxy-3-pyridinyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91448244
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3-thiazol-4-yl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90715480

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (CID 90914039) is 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2cc[n+]([O-])cc2)C1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NQFYAPQWGNHGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2)9-15-19(17(25)10-20)18(13-3-6-24(26)7-4-13)14(11-22)16(23-15)12-27-8-5-21/h3-4,6-7,18-19H,5,8-10,12,21H2,1-2H3.
What are the key properties of 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 90914039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).