(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

C23H20N4O2S — CID 51689308

About (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (PubChem CID 51689308) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.

Molecular Properties

• Compound Name: (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
• PubChem CID: 51689308
• Molecular Formula: C23H20N4O2S
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.13
• IUPAC Name: (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
• SMILES: N#C[C@@]1(c2nc(-c3ccccc3)cs2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21
• InChI: InChI=1S/C23H20N4O2S/c24-15-23(22-25-19(14-30-22)16-6-2-1-3-7-16)13-17-12-18(27(28)29)9-10-20(17)26-11-5-4-8-21(23)26/h1-3,6-7,9-10,12,14,21H,4-5,8,11,13H2/t21-,23+/m1/s1
• InChIKey: ODRWOUKIHMCLJQ-GGAORHGYSA-N
• XLogP: 5.09
• TPSA: 83.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?

The IUPAC name of (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (CID 51689308) is (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.

What is the SMILES notation for (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?

The canonical SMILES for (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is N#C[C@@]1(c2nc(-c3ccccc3)cs2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21.

What is the InChIKey of (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?

The InChIKey is ODRWOUKIHMCLJQ-GGAORHGYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c24-15-23(22-25-19(14-30-22)16-6-2-1-3-7-16)13-17-12-18(27(28)29)9-10-20(17)26-11-5-4-8-21(23)26/h1-3,6-7,9-10,12,14,21H,4-5,8,11,13H2/t21-,23+/m1/s1.

What are the key properties of (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?

(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile has a molecular weight of 416.51 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is sourced from PubChem (CID 51689308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).