(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C20H18N2O2 — CID 98645518

IUPAC(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\C=C\c1ccccc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C20H18N2O2/c23-18-16-14-8-9-15(20(14)10-11-20)17(16)19(24)22(18)21-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,21-12-/t14-,15-,16-,17-/m1/s1
InChIKeyXIHCHANVPWTXJU-XOXCYBILSA-N
MW318.38 g/mol
LogP2.88
Rot. Bonds3

About (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98645518) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98645518
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\C=C\c1ccccc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C20H18N2O2/c23-18-16-14-8-9-15(20(14)10-11-20)17(16)19(24)22(18)21-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,21-12-/t14-,15-,16-,17-/m1/s1
InChIKeyXIHCHANVPWTXJU-XOXCYBILSA-N
XLogP2.88
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129437656
4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2854826
(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6548622
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025
4-[(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2865671
(1R,2R,6R,7R)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645596
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402
(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5413546
(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7218988
(1R,2S,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 137030284
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
1-(cinnamylideneamino)imidazolidin-2-one
CID 54408703

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98645518) is (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1/N=C\C=C\c1ccccc1)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is XIHCHANVPWTXJU-XOXCYBILSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-18-16-14-8-9-15(20(14)10-11-20)17(16)19(24)22(18)21-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,21-12-/t14-,15-,16-,17-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 318.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).