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

C24H20N4O2S — CID 100600195

IUPAC(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C24H20N4O2S/c29-23-20-15-8-9-16(11-10-15)21(20)24(30)28(23)25-13-17-14-27(18-5-2-1-3-6-18)26-22(17)19-7-4-12-31-19/h1-9,12-16,20-21H,10-11H2/b25-13-/t15-,16-,20+,21+/m0/s1
InChIKeyLBAJQQNSBUZYPU-XIHRFECASA-N
MW428.52 g/mol
LogP4.13
Rot. Bonds4

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

(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 100600195) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID100600195
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C24H20N4O2S/c29-23-20-15-8-9-16(11-10-15)21(20)24(30)28(23)25-13-17-14-27(18-5-2-1-3-6-18)26-22(17)19-7-4-12-31-19/h1-9,12-16,20-21H,10-11H2/b25-13-/t15-,16-,20+,21+/m0/s1
InChIKeyLBAJQQNSBUZYPU-XIHRFECASA-N
XLogP4.13
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 100600195) is (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1/N=C\c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is LBAJQQNSBUZYPU-XIHRFECASA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-23-20-15-8-9-16(11-10-15)21(20)24(30)28(23)25-13-17-14-27(18-5-2-1-3-6-18)26-22(17)19-7-4-12-31-19/h1-9,12-16,20-21H,10-11H2/b25-13-/t15-,16-,20+,21+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 428.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 100600195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).