3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

C28H42N6O5 — CID 159438308

IUPAC3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccncc2N)CC1.CCOC(=O)C1CCNCC1.Nc1cnccc1C=O
InChIInChI=1S/C14H21N3O2.C8H15NO2.C6H6N2O/c1-2-19-14(18)11-4-7-17(8-5-11)10-12-3-6-16-9-13(12)15;1-2-11-8(10)7-3-5-9-6-4-7;7-6-3-8-2-1-5(6)4-9/h3,6,9,11H,2,4-5,7-8,10,15H2,1H3;7,9H,2-6H2,1H3;1-4H,7H2
InChIKeyLRVWBJINWRNDQO-UHFFFAOYSA-N
MW542.68 g/mol
LogP2.46
Rot. Bonds7

About 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (PubChem CID 159438308) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.

Molecular Properties

Compound Name3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
PubChem CID159438308
Molecular FormulaC28H42N6O5
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC Name3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccncc2N)CC1.CCOC(=O)C1CCNCC1.Nc1cnccc1C=O
InChIInChI=1S/C14H21N3O2.C8H15NO2.C6H6N2O/c1-2-19-14(18)11-4-7-17(8-5-11)10-12-3-6-16-9-13(12)15;1-2-11-8(10)7-3-5-9-6-4-7;7-6-3-8-2-1-5(6)4-9/h3,6,9,11H,2,4-5,7-8,10,15H2,1H3;7,9H,2-6H2,1H3;1-4H,7H2
InChIKeyLRVWBJINWRNDQO-UHFFFAOYSA-N
XLogP2.46
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
ethyl 1-[(pyridine-3-carbonylamino)methyl]piperidine-4-carboxylate
CID 3148499
ethyl 1-[(3-ethylimidazol-4-yl)methyl]piperidine-4-carboxylate
CID 66155315
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
4-(azepan-1-ylmethyl)pyridin-3-amine
CID 117212629
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone
CID 145470587
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 159349133
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084

Frequently Asked Questions

What is the IUPAC name of 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?
The IUPAC name of 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (CID 159438308) is 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.
What is the SMILES notation for 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?
The canonical SMILES for 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccncc2N)CC1.CCOC(=O)C1CCNCC1.Nc1cnccc1C=O.
What is the InChIKey of 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?
The InChIKey is LRVWBJINWRNDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C8H15NO2.C6H6N2O/c1-2-19-14(18)11-4-7-17(8-5-11)10-12-3-6-16-9-13(12)15;1-2-11-8(10)7-3-5-9-6-4-7;7-6-3-8-2-1-5(6)4-9/h3,6,9,11H,2,4-5,7-8,10,15H2,1H3;7,9H,2-6H2,1H3;1-4H,7H2.
What are the key properties of 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?
3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopyridine-4-carbaldehyde;ethyl 1-[(3-amino-4-pyridinyl)methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is sourced from PubChem (CID 159438308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).