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

C18H22N6O2 — CID 90851683

IUPAC2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2ncncn2)C1
InChIInChI=1S/C18H22N6O2/c1-18(2)5-12-16(14(25)6-18)15(17-22-9-21-10-23-17)11(7-20)13(24-12)8-26-4-3-19/h9-10,15-16H,3-6,8,19H2,1-2H3
InChIKeyAJHGBPFUHAYCKK-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.17
Rot. Bonds5

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

2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 90851683) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID90851683
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2ncncn2)C1
InChIInChI=1S/C18H22N6O2/c1-18(2)5-12-16(14(25)6-18)15(17-22-9-21-10-23-17)11(7-20)13(24-12)8-26-4-3-19/h9-10,15-16H,3-6,8,19H2,1-2H3
InChIKeyAJHGBPFUHAYCKK-UHFFFAOYSA-N
XLogP1.17
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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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-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90914039
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91070747
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)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
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)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 90953263
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91037857
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-(trifluoromethyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90796881
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533
2-(2-aminoethoxymethyl)-N-ethyl-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91119794

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (CID 90851683) is 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CC(=O)C2C(=NC(COCCN)=C(C#N)C2c2ncncn2)C1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AJHGBPFUHAYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-18(2)5-12-16(14(25)6-18)15(17-22-9-21-10-23-17)11(7-20)13(24-12)8-26-4-3-19/h9-10,15-16H,3-6,8,19H2,1-2H3.
What are the key properties of 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 90851683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).