(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C20H20BrN3O2 — CID 98131820

IUPAC(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1Br
InChIInChI=1S/C20H20BrN3O2/c1-23(2)15-6-3-11(9-14(15)21)10-22-24-18(25)16-12-4-5-13(17(16)19(24)26)20(12)7-8-20/h3-6,9-10,12-13,16-17H,7-8H2,1-2H3/b22-10-/t12-,13-,16-,17+/m0/s1
InChIKeyRYZLDYYLFYBHJY-HQZKKQLLSA-N
MW414.30 g/mol
LogP3.05
Rot. Bonds3

About (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98131820) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98131820
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1Br
InChIInChI=1S/C20H20BrN3O2/c1-23(2)15-6-3-11(9-14(15)21)10-22-24-18(25)16-12-4-5-13(17(16)19(24)26)20(12)7-8-20/h3-6,9-10,12-13,16-17H,7-8H2,1-2H3/b22-10-/t12-,13-,16-,17+/m0/s1
InChIKeyRYZLDYYLFYBHJY-HQZKKQLLSA-N
XLogP3.05
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98131820) is (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is CN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1Br.
What is the InChIKey of (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is RYZLDYYLFYBHJY-HQZKKQLLSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-23(2)15-6-3-11(9-14(15)21)10-22-24-18(25)16-12-4-5-13(17(16)19(24)26)20(12)7-8-20/h3-6,9-10,12-13,16-17H,7-8H2,1-2H3/b22-10-/t12-,13-,16-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 414.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).