4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile

C18H17N3O — CID 11659308

IUPAC4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C18H17N3O/c1-12(22)20-10-15-8-14(20)11-21(15)18-7-6-13(9-19)16-4-2-3-5-17(16)18/h2-7,14-15H,8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyBRYWHTQGCVSLDR-GJZGRUSLSA-N
MW291.35 g/mol
LogP2.52
Rot. Bonds1

About 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile

4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile (PubChem CID 11659308) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
PubChem CID11659308
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C18H17N3O/c1-12(22)20-10-15-8-14(20)11-21(15)18-7-6-13(9-19)16-4-2-3-5-17(16)18/h2-7,14-15H,8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyBRYWHTQGCVSLDR-GJZGRUSLSA-N
XLogP2.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile 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

4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 141163887
4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707777
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
tert-butyl (1S,7S)-4-(4-cyanonaphthalen-1-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91158285
1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 175870392
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
5-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]-3-methylpentanoic acid
CID 68964276
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
CID 11681510
4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
CID 67551404
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile (CID 11659308) is 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile is CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile?
The InChIKey is BRYWHTQGCVSLDR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12(22)20-10-15-8-14(20)11-21(15)18-7-6-13(9-19)16-4-2-3-5-17(16)18/h2-7,14-15H,8,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile?
4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 11659308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).