tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate

C25H24N4O3 — CID 162527189

IUPACtert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate
SMILESC=C(C#N)C(NC(=O)OC(C)(C)C)c1c(C(N)=O)ccc2ccc(-c3ccccn3)cc12
InChIInChI=1S/C25H24N4O3/c1-15(14-26)22(29-24(31)32-25(2,3)4)21-18(23(27)30)11-10-16-8-9-17(13-19(16)21)20-7-5-6-12-28-20/h5-13,22H,1H2,2-4H3,(H2,27,30)(H,29,31)
InChIKeyJLFKNRNXQVWONZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate

tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate (PubChem CID 162527189) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate
PubChem CID162527189
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Nametert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate
SMILESC=C(C#N)C(NC(=O)OC(C)(C)C)c1c(C(N)=O)ccc2ccc(-c3ccccn3)cc12
InChIInChI=1S/C25H24N4O3/c1-15(14-26)22(29-24(31)32-25(2,3)4)21-18(23(27)30)11-10-16-8-9-17(13-19(16)21)20-7-5-6-12-28-20/h5-13,22H,1H2,2-4H3,(H2,27,30)(H,29,31)
InChIKeyJLFKNRNXQVWONZ-UHFFFAOYSA-N
XLogP4.65
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate 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

tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
tert-butyl N-[3-amino-1-oxo-1-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67509164
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527101
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate
CID 68751052
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
CID 177203996
tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
CID 59039001
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate (CID 162527189) is tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate is C=C(C#N)C(NC(=O)OC(C)(C)C)c1c(C(N)=O)ccc2ccc(-c3ccccn3)cc12.
What is the InChIKey of tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate?
The InChIKey is JLFKNRNXQVWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15(14-26)22(29-24(31)32-25(2,3)4)21-18(23(27)30)11-10-16-8-9-17(13-19(16)21)20-7-5-6-12-28-20/h5-13,22H,1H2,2-4H3,(H2,27,30)(H,29,31).
What are the key properties of tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate?
tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-carbamoyl-7-pyridin-2-ylnaphthalen-1-yl)-2-cyanoprop-2-enyl]carbamate is sourced from PubChem (CID 162527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).