ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate

C23H38N4O4 — CID 123926138

IUPACethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1C(Cc2ccnc(N)c2)C(C)(O)N1C(O)N(C)C(C)C1CCCCC1
InChIInChI=1S/C23H38N4O4/c1-5-31-21(28)20-18(13-16-11-12-25-19(24)14-16)23(3,30)27(20)22(29)26(4)15(2)17-9-7-6-8-10-17/h11-12,14-15,17-18,20,22,29-30H,5-10,13H2,1-4H3,(H2,24,25)
InChIKeyNUAONPHOFGSBON-UHFFFAOYSA-N
MW434.58 g/mol
LogP1.95
Rot. Bonds8

About ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate

ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate (PubChem CID 123926138) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate
PubChem CID123926138
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Nameethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1C(Cc2ccnc(N)c2)C(C)(O)N1C(O)N(C)C(C)C1CCCCC1
InChIInChI=1S/C23H38N4O4/c1-5-31-21(28)20-18(13-16-11-12-25-19(24)14-16)23(3,30)27(20)22(29)26(4)15(2)17-9-7-6-8-10-17/h11-12,14-15,17-18,20,22,29-30H,5-10,13H2,1-4H3,(H2,24,25)
InChIKeyNUAONPHOFGSBON-UHFFFAOYSA-N
XLogP1.95
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate 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-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
CID 123872204
ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
CID 174178160
3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-1-[hydroxy-(1-pyridin-3-ylethylamino)methyl]-4-methylazetidine-2-carboxylic acid
CID 123372444
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
CID 135169110
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
4-(cycloheptylmethyl)pyridin-2-amine
CID 82923791
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-(1,3,5-triazin-2-yl)azetidine-1,2-dicarboxamide
CID 139580563
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 135168930
ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
CID 174176589
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169055

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate?
The IUPAC name of ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate (CID 123926138) is ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate is CCOC(=O)C1C(Cc2ccnc(N)c2)C(C)(O)N1C(O)N(C)C(C)C1CCCCC1.
What is the InChIKey of ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate?
The InChIKey is NUAONPHOFGSBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-5-31-21(28)20-18(13-16-11-12-25-19(24)14-16)23(3,30)27(20)22(29)26(4)15(2)17-9-7-6-8-10-17/h11-12,14-15,17-18,20,22,29-30H,5-10,13H2,1-4H3,(H2,24,25).
What are the key properties of ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate?
ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate is sourced from PubChem (CID 123926138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).