(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile

C19H18N2O3 — CID 124678118

IUPAC(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)O[C@@H]3C=CC=C[C@H]23)[C@@H]1[C@@H]1C=CCCC1
InChIInChI=1S/C19H18N2O3/c20-10-13-15(11-6-2-1-3-7-11)16-17(24-18(13)21)12-8-4-5-9-14(12)23-19(16)22/h2,4-6,8-9,11-12,14-15H,1,3,7,21H2/t11-,12+,14-,15-/m1/s1
InChIKeyYJVGQMXEPONXHH-AYRXBEOTSA-N
MW322.36 g/mol
LogP2.60
Rot. Bonds1

About (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 124678118) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID124678118
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)O[C@@H]3C=CC=C[C@H]23)[C@@H]1[C@@H]1C=CCCC1
InChIInChI=1S/C19H18N2O3/c20-10-13-15(11-6-2-1-3-7-11)16-17(24-18(13)21)12-8-4-5-9-14(12)23-19(16)22/h2,4-6,8-9,11-12,14-15H,1,3,7,21H2/t11-,12+,14-,15-/m1/s1
InChIKeyYJVGQMXEPONXHH-AYRXBEOTSA-N
XLogP2.60
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile with MolForge

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Related Compounds

(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
(4R)-6-amino-4-[(1R)-cyclohex-2-en-1-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 949531
6-amino-4-cyclohex-2-en-1-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3794572
(4R)-6-amino-4-[(1S)-cyclohex-2-en-1-yl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 931278
ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 949126
ethyl 2-[(4S)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 949127
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 612456
(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione
CID 26815278
2-amino-4-cyclohexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2849286
(4R)-6-amino-4-[(1S)-cyclohex-3-en-1-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716966

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 124678118) is (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)O[C@@H]3C=CC=C[C@H]23)[C@@H]1[C@@H]1C=CCCC1.
What is the InChIKey of (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is YJVGQMXEPONXHH-AYRXBEOTSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-10-13-15(11-6-2-1-3-7-11)16-17(24-18(13)21)12-8-4-5-9-14(12)23-19(16)22/h2,4-6,8-9,11-12,14-15H,1,3,7,21H2/t11-,12+,14-,15-/m1/s1.
What are the key properties of (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 124678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).