methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C21H27N3O4 — CID 91574143

IUPACmethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(COCCN)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1
InChIInChI=1S/C21H27N3O4/c1-21(2)9-14-18(16(25)10-21)17(13-5-4-7-23-11-13)19(20(26)27-3)15(24-14)12-28-8-6-22/h4-5,7,11,17-18H,6,8-10,12,22H2,1-3H3
InChIKeyZZGHPTHOZSRNPY-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91574143) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID91574143
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(COCCN)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1
InChIInChI=1S/C21H27N3O4/c1-21(2)9-14-18(16(25)10-21)17(13-5-4-7-23-11-13)19(20(26)27-3)15(24-14)12-28-8-6-22/h4-5,7,11,17-18H,6,8-10,12,22H2,1-3H3
InChIKeyZZGHPTHOZSRNPY-UHFFFAOYSA-N
XLogP2.03
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
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-methoxy-3-pyridinyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91448244
ethyl 2-(2-aminoethoxymethyl)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533
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)-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-imidazo[1,2-a]pyridin-7-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90738519

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91574143) is methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(COCCN)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1.
What is the InChIKey of methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ZZGHPTHOZSRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2)9-14-18(16(25)10-21)17(13-5-4-7-23-11-13)19(20(26)27-3)15(24-14)12-28-8-6-22/h4-5,7,11,17-18H,6,8-10,12,22H2,1-3H3.
What are the key properties of methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91574143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).