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

C18H19N3O2 — CID 98232982

IUPAC3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccncc2)c(NC[C@H]2C[C@H]3C=C[C@H]2C3)c1=O
InChIInChI=1S/C18H19N3O2/c22-17-15(20-9-11-3-5-19-6-4-11)16(18(17)23)21-10-14-8-12-1-2-13(14)7-12/h1-6,12-14,20-21H,7-10H2/t12-,13-,14+/m0/s1
InChIKeyZTGFOBMIDLIUFS-MELADBBJSA-N
MW309.37 g/mol
LogP1.91
Rot. Bonds6

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

3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 98232982) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID98232982
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccncc2)c(NC[C@H]2C[C@H]3C=C[C@H]2C3)c1=O
InChIInChI=1S/C18H19N3O2/c22-17-15(20-9-11-3-5-19-6-4-11)16(18(17)23)21-10-14-8-12-1-2-13(14)7-12/h1-6,12-14,20-21H,7-10H2/t12-,13-,14+/m0/s1
InChIKeyZTGFOBMIDLIUFS-MELADBBJSA-N
XLogP1.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.91
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,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 98232982) is 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccncc2)c(NC[C@H]2C[C@H]3C=C[C@H]2C3)c1=O.
What is the InChIKey of 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZTGFOBMIDLIUFS-MELADBBJSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17-15(20-9-11-3-5-19-6-4-11)16(18(17)23)21-10-14-8-12-1-2-13(14)7-12/h1-6,12-14,20-21H,7-10H2/t12-,13-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).