3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C17H18N2O3 — CID 98232509

IUPAC3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccco2)c(NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O
InChIInChI=1S/C17H18N2O3/c20-16-14(18-8-12-7-10-3-4-11(12)6-10)15(17(16)21)19-9-13-2-1-5-22-13/h1-5,10-12,18-19H,6-9H2/t10-,11+,12-/m1/s1
InChIKeyKMEDUEMGEXSFII-GRYCIOLGSA-N
MW298.34 g/mol
LogP2.11
Rot. Bonds6

About 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 98232509) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID98232509
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccco2)c(NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O
InChIInChI=1S/C17H18N2O3/c20-16-14(18-8-12-7-10-3-4-11(12)6-10)15(17(16)21)19-9-13-2-1-5-22-13/h1-5,10-12,18-19H,6-9H2/t10-,11+,12-/m1/s1
InChIKeyKMEDUEMGEXSFII-GRYCIOLGSA-N
XLogP2.11
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 98232509) is 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccco2)c(NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O.
What is the InChIKey of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KMEDUEMGEXSFII-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16-14(18-8-12-7-10-3-4-11(12)6-10)15(17(16)21)19-9-13-2-1-5-22-13/h1-5,10-12,18-19H,6-9H2/t10-,11+,12-/m1/s1.
What are the key properties of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 298.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).