ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid

C22H26N4O5 — CID 171329823

IUPACethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
SMILESCCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(OC(C)C)cc3)c2C1.O=CO
InChIInChI=1S/C21H24N4O3.CH2O2/c1-4-27-21(26)25-10-9-18-17(12-25)19(16(11-22)20(23)24-18)14-5-7-15(8-6-14)28-13(2)3;2-1-3/h5-8,13H,4,9-10,12H2,1-3H3,(H2,23,24);1H,(H,2,3)
InChIKeyUQUCWEDBQOUUSU-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid

ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid (PubChem CID 171329823) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid.

Molecular Properties

Compound Nameethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
PubChem CID171329823
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nameethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
SMILESCCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(OC(C)C)cc3)c2C1.O=CO
InChIInChI=1S/C21H24N4O3.CH2O2/c1-4-27-21(26)25-10-9-18-17(12-25)19(16(11-22)20(23)24-18)14-5-7-15(8-6-14)28-13(2)3;2-1-3/h5-8,13H,4,9-10,12H2,1-3H3,(H2,23,24);1H,(H,2,3)
InChIKeyUQUCWEDBQOUUSU-UHFFFAOYSA-N
XLogP3.21
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330476
2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
CID 171388136
6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678
2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339116
ethyl 2-amino-3-cyano-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;hydrochloride
CID 171710660
ethyl 3-cyano-2-[(4-propan-2-yloxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3530539
2-amino-6-butanoyl-4-[6-(dimethylamino)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56913064
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330474
2-amino-6-(2-methylpropanoyl)-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413164
ethyl 3-hydrazinyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 12582714
2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid?
The IUPAC name of ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid (CID 171329823) is ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid.
What is the SMILES notation for ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid?
The canonical SMILES for ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid is CCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(OC(C)C)cc3)c2C1.O=CO.
What is the InChIKey of ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid?
The InChIKey is UQUCWEDBQOUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.CH2O2/c1-4-27-21(26)25-10-9-18-17(12-25)19(16(11-22)20(23)24-18)14-5-7-15(8-6-14)28-13(2)3;2-1-3/h5-8,13H,4,9-10,12H2,1-3H3,(H2,23,24);1H,(H,2,3).
What are the key properties of ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid?
ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid has a molecular weight of 426.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid is sourced from PubChem (CID 171329823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).