(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C19H21N3O2 — CID 22525494

IUPAC(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-21(2)15-9-3-12(4-10-15)11-20-22-18(23)16-13-5-6-14(8-7-13)17(16)19(22)24/h3-6,9-11,13-14,16-17H,7-8H2,1-2H3/b20-11-/t13-,14-,16-,17+/m0/s1
InChIKeyAYXVOMORPYSBRU-PXXNNTEDSA-N
MW323.40 g/mol
LogP2.28
Rot. Bonds3

About (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 22525494) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID22525494
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-21(2)15-9-3-12(4-10-15)11-20-22-18(23)16-13-5-6-14(8-7-13)17(16)19(22)24/h3-6,9-11,13-14,16-17H,7-8H2,1-2H3/b20-11-/t13-,14-,16-,17+/m0/s1
InChIKeyAYXVOMORPYSBRU-PXXNNTEDSA-N
XLogP2.28
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.28
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 (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 22525494) is (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AYXVOMORPYSBRU-PXXNNTEDSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-21(2)15-9-3-12(4-10-15)11-20-22-18(23)16-13-5-6-14(8-7-13)17(16)19(22)24/h3-6,9-11,13-14,16-17H,7-8H2,1-2H3/b20-11-/t13-,14-,16-,17+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 323.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 22525494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).