(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C17H16N2O3 — CID 911080

IUPAC(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H]([C@@]13C=C[C@@H](CC1)C3)C(C#N)=C(N)O2
InChIInChI=1S/C17H16N2O3/c1-9-6-12-13(16(20)21-9)14(11(8-18)15(19)22-12)17-4-2-10(7-17)3-5-17/h2,4,6,10,14H,3,5,7,19H2,1H3/t10-,14-,17-/m0/s1
InChIKeyIJMCKQRFZFKYNM-NCHVAJSOSA-N
MW296.33 g/mol
LogP2.47
Rot. Bonds1

About (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 911080) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID911080
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H]([C@@]13C=C[C@@H](CC1)C3)C(C#N)=C(N)O2
InChIInChI=1S/C17H16N2O3/c1-9-6-12-13(16(20)21-9)14(11(8-18)15(19)22-12)17-4-2-10(7-17)3-5-17/h2,4,6,10,14H,3,5,7,19H2,1H3/t10-,14-,17-/m0/s1
InChIKeyIJMCKQRFZFKYNM-NCHVAJSOSA-N
XLogP2.47
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-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

(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 854460
(4S)-2-amino-4-[(1R)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 949078
(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7420436
(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 706966
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
N-[4-[(4R)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl]acetamide
CID 786221
[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate
CID 1256918
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 911080) is (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@@H]([C@@]13C=C[C@@H](CC1)C3)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is IJMCKQRFZFKYNM-NCHVAJSOSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-9-6-12-13(16(20)21-9)14(11(8-18)15(19)22-12)17-4-2-10(7-17)3-5-17/h2,4,6,10,14H,3,5,7,19H2,1H3/t10-,14-,17-/m0/s1.
What are the key properties of (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 911080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).