[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium

C29H33N4O3+ — CID 145290249

IUPAC[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCC4(CC3)COC4)cc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-3-36-28(34)25-17-24(26(20(2)30)27(32-25)31-22-7-5-4-6-8-22)21-9-11-23(12-10-21)33-15-13-29(14-16-33)18-35-19-29/h4-12,17,30H,3,13-16,18-19H2,1-2H3,(H,31,32)/p+1/b30-20+
InChIKeyJNXYQHQIYBWFFY-TWKHWXDSSA-O
MW485.61 g/mol
LogP4.46
Rot. Bonds7

About [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium

[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium (PubChem CID 145290249) has the molecular formula C29H33N4O3+ and a molecular weight of 485.61 g/mol. Its IUPAC name is [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium.

Molecular Properties

Compound Name[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
PubChem CID145290249
Molecular FormulaC29H33N4O3+
Molecular Weight485.61 g/mol
Exact Mass485.25
IUPAC Name[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCC4(CC3)COC4)cc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-3-36-28(34)25-17-24(26(20(2)30)27(32-25)31-22-7-5-4-6-8-22)21-9-11-23(12-10-21)33-15-13-29(14-16-33)18-35-19-29/h4-12,17,30H,3,13-16,18-19H2,1-2H3,(H,31,32)/p+1/b30-20+
InChIKeyJNXYQHQIYBWFFY-TWKHWXDSSA-O
XLogP4.46
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742813
ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
CID 129033707
ethyl 3-methyl-4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742942
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033597
6-(3-chloroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
CID 145290475
diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
6-(1-ethoxyethenyl)-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 129033553
ethyl 4-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-methyl-1-phenyl-2,3-dihydropyrazolo[3,4-b]pyridine-6-carboxylate
CID 129033824
6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
CID 69115811
ethyl 2-(2-amino-2-oxoethyl)sulfanyl-6-morpholin-4-yl-4-phenylpyridine-3-carboxylate
CID 135564031

Frequently Asked Questions

What is the IUPAC name of [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium?
The IUPAC name of [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium (CID 145290249) is [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium.
What is the SMILES notation for [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium?
The canonical SMILES for [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium is [H]/N=C(\C)c1c(-c2ccc(N3CCC4(CC3)COC4)cc2)cc(C(=O)OCC)nc1[NH2+]c1ccccc1.
What is the InChIKey of [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium?
The InChIKey is JNXYQHQIYBWFFY-TWKHWXDSSA-O. The full InChI is InChI=1S/C29H32N4O3/c1-3-36-28(34)25-17-24(26(20(2)30)27(32-25)31-22-7-5-4-6-8-22)21-9-11-23(12-10-21)33-15-13-29(14-16-33)18-35-19-29/h4-12,17,30H,3,13-16,18-19H2,1-2H3,(H,31,32)/p+1/b30-20+.
What are the key properties of [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium?
[3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium has a molecular weight of 485.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethanimidoyl-6-ethoxycarbonyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-pyridinyl]-phenylazanium is sourced from PubChem (CID 145290249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).