2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate

C23H28N4O4 — CID 146642322

IUPAC2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC1NC=C(C)C2=C1C(c1ccc(N)cc1OC)C(C(=O)OCCC#N)=C(C)N2
InChIInChI=1S/C23H28N4O4/c1-5-30-22-20-19(16-8-7-15(25)11-17(16)29-4)18(23(28)31-10-6-9-24)14(3)27-21(20)13(2)12-26-22/h7-8,11-12,19,22,26-27H,5-6,10,25H2,1-4H3
InChIKeyNQNNWFNUTBYHNE-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.82
Rot. Bonds7

About 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate

2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate (PubChem CID 146642322) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
PubChem CID146642322
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC1NC=C(C)C2=C1C(c1ccc(N)cc1OC)C(C(=O)OCCC#N)=C(C)N2
InChIInChI=1S/C23H28N4O4/c1-5-30-22-20-19(16-8-7-15(25)11-17(16)29-4)18(23(28)31-10-6-9-24)14(3)27-21(20)13(2)12-26-22/h7-8,11-12,19,22,26-27H,5-6,10,25H2,1-4H3
InChIKeyNQNNWFNUTBYHNE-UHFFFAOYSA-N
XLogP2.82
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
CID 152831744
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxamide
CID 170687340
5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 145007776
2-aminoethyl 5-hydroxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
CID 162238995
2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 102097757
2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate
CID 170742222
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
pentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38988760
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 176870998

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate (CID 146642322) is 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate is CCOC1NC=C(C)C2=C1C(c1ccc(N)cc1OC)C(C(=O)OCCC#N)=C(C)N2.
What is the InChIKey of 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is NQNNWFNUTBYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-5-30-22-20-19(16-8-7-15(25)11-17(16)29-4)18(23(28)31-10-6-9-24)14(3)27-21(20)13(2)12-26-22/h7-8,11-12,19,22,26-27H,5-6,10,25H2,1-4H3.
What are the key properties of 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate?
2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 146642322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).