3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate

C21H28N2O5 — CID 134786217

IUPAC3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(C)C(=O)[C@]21C
InChIInChI=1S/C21H28N2O5/c1-5-7-12-28-20(26)23-13-15(18(24)27-6-2)17-14-10-8-9-11-16(14)22(4)19(25)21(17,23)3/h8-11,15,17H,5-7,12-13H2,1-4H3/t15-,17+,21-/m0/s1
InChIKeyCBLDNFVEMJPIAO-XPIZARPCSA-N
MW388.46 g/mol
LogP2.94
Rot. Bonds5

About 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate

3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (PubChem CID 134786217) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
PubChem CID134786217
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(C)C(=O)[C@]21C
InChIInChI=1S/C21H28N2O5/c1-5-7-12-28-20(26)23-13-15(18(24)27-6-2)17-14-10-8-9-11-16(14)22(4)19(25)21(17,23)3/h8-11,15,17H,5-7,12-13H2,1-4H3/t15-,17+,21-/m0/s1
InChIKeyCBLDNFVEMJPIAO-XPIZARPCSA-N
XLogP2.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (CID 134786217) is 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is CCCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(C)C(=O)[C@]21C.
What is the InChIKey of 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The InChIKey is CBLDNFVEMJPIAO-XPIZARPCSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-7-12-28-20(26)23-13-15(18(24)27-6-2)17-14-10-8-9-11-16(14)22(4)19(25)21(17,23)3/h8-11,15,17H,5-7,12-13H2,1-4H3/t15-,17+,21-/m0/s1.
What are the key properties of 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 134786217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).