(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H19N3O2 — CID 126413542

IUPAC(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C21H19N3O2/c1-13-4-2-5-16(10-13)23-9-3-6-17(23)12-22-24-20(25)18-14-7-8-15(11-14)19(18)21(24)26/h2-10,12,14-15,18-19H,11H2,1H3/t14-,15-,18-,19+/m0/s1
InChIKeyUGRDOBUDKFUVOU-STEAMIEHSA-N
MW345.40 g/mol
LogP2.93
Rot. Bonds3

About (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126413542) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126413542
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C21H19N3O2/c1-13-4-2-5-16(10-13)23-9-3-6-17(23)12-22-24-20(25)18-14-7-8-15(11-14)19(18)21(24)26/h2-10,12,14-15,18-19H,11H2,1H3/t14-,15-,18-,19+/m0/s1
InChIKeyUGRDOBUDKFUVOU-STEAMIEHSA-N
XLogP2.93
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126413542) is (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UGRDOBUDKFUVOU-STEAMIEHSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-4-2-5-16(10-13)23-9-3-6-17(23)12-22-24-20(25)18-14-7-8-15(11-14)19(18)21(24)26/h2-10,12,14-15,18-19H,11H2,1H3/t14-,15-,18-,19+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 345.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126413542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).