prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate

C19H24N2O2 — CID 118705754

IUPACprop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate
SMILESC=CCOC(=O)c1cccnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O2/c1-2-6-23-18(22)16-4-3-5-20-17(16)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h2-5,13-15H,1,6-12H2,(H,20,21)
InChIKeyOKVSMEBGEWUWJU-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.81
Rot. Bonds5

About prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate

prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate (PubChem CID 118705754) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate
PubChem CID118705754
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameprop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate
SMILESC=CCOC(=O)c1cccnc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O2/c1-2-6-23-18(22)16-4-3-5-20-17(16)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h2-5,13-15H,1,6-12H2,(H,20,21)
InChIKeyOKVSMEBGEWUWJU-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate (CID 118705754) is prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate is C=CCOC(=O)c1cccnc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate?
The InChIKey is OKVSMEBGEWUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-6-23-18(22)16-4-3-5-20-17(16)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h2-5,13-15H,1,6-12H2,(H,20,21).
What are the key properties of prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate?
prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate is sourced from PubChem (CID 118705754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).