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

C20H16N2O3 — CID 854460

IUPAC(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1[C@]12C=C[C@H](CC1)C2
InChIInChI=1S/C20H16N2O3/c21-10-13-16(20-7-5-11(9-20)6-8-20)15-17(25-18(13)22)12-3-1-2-4-14(12)24-19(15)23/h1-5,7,11,16H,6,8-9,22H2/t11-,16+,20-/m1/s1
InChIKeyLDIVSFFWSCEOTP-BFKBOQTRSA-N
MW332.36 g/mol
LogP3.32
Rot. Bonds1

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

(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 854460) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID854460
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1[C@]12C=C[C@H](CC1)C2
InChIInChI=1S/C20H16N2O3/c21-10-13-16(20-7-5-11(9-20)6-8-20)15-17(25-18(13)22)12-3-1-2-4-14(12)24-19(15)23/h1-5,7,11,16H,6,8-9,22H2/t11-,16+,20-/m1/s1
InChIKeyLDIVSFFWSCEOTP-BFKBOQTRSA-N
XLogP3.32
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
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(4S)-2-amino-4-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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2-amino-4-(naphthalene-2-carbonyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102126939
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (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) is (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1[C@]12C=C[C@H](CC1)C2.
What is the InChIKey of (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is LDIVSFFWSCEOTP-BFKBOQTRSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-10-13-16(20-7-5-11(9-20)6-8-20)15-17(25-18(13)22)12-3-1-2-4-14(12)24-19(15)23/h1-5,7,11,16H,6,8-9,22H2/t11-,16+,20-/m1/s1.
What are the key properties of (4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.32, 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-[(1R,4R)-1-bicyclo[2.2.1]hept-2-enyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 854460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).