methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C24H21N3O6 — CID 40893431

About methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 40893431) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 40893431
• Molecular Formula: C24H21N3O6
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.14
• IUPAC Name: methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21
• InChI: InChI=1S/C24H21N3O6/c1-14(28)22-21(15-4-7-17(8-5-15)27(30)31)24(13-25,23(29)33-3)20-11-6-16-12-18(32-2)9-10-19(16)26(20)22/h4-12,20-22H,1-3H3/t20-,21+,22-,24+/m1/s1
• InChIKey: FROGISDDCMUVBR-GBAAUQCPSA-N
• XLogP: 3.24
• TPSA: 122.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The IUPAC name of methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 40893431) is methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

What is the SMILES notation for methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The canonical SMILES for methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21.

What is the InChIKey of methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The InChIKey is FROGISDDCMUVBR-GBAAUQCPSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-14(28)22-21(15-4-7-17(8-5-15)27(30)31)24(13-25,23(29)33-3)20-11-6-16-12-18(32-2)9-10-19(16)26(20)22/h4-12,20-22H,1-3H3/t20-,21+,22-,24+/m1/s1.

What are the key properties of methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 40893431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).