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

C24H30N2O5 — CID 134786294

IUPAC3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESC=CCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C
InChIInChI=1S/C24H30N2O5/c1-4-6-13-31-23(29)26-15-18(21(27)30-5-2)20-17-9-7-8-10-19(17)25(14-16-11-12-16)22(28)24(20,26)3/h4,7-10,16,18,20H,1,5-6,11-15H2,2-3H3/t18-,20+,24-/m0/s1
InChIKeyPYTZLSTWEHTBAJ-NRYAXDJKSA-N
MW426.51 g/mol
LogP3.49
Rot. Bonds7

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

3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (PubChem CID 134786294) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
PubChem CID134786294
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESC=CCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C
InChIInChI=1S/C24H30N2O5/c1-4-6-13-31-23(29)26-15-18(21(27)30-5-2)20-17-9-7-8-10-19(17)25(14-16-11-12-16)22(28)24(20,26)3/h4,7-10,16,18,20H,1,5-6,11-15H2,2-3H3/t18-,20+,24-/m0/s1
InChIKeyPYTZLSTWEHTBAJ-NRYAXDJKSA-N
XLogP3.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The IUPAC name of 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (CID 134786294) is 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.
What is the SMILES notation for 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The canonical SMILES for 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is C=CCCOC(=O)N1C[C@H](C(=O)OCC)[C@H]2c3ccccc3N(CC3CC3)C(=O)[C@]21C.
What is the InChIKey of 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The InChIKey is PYTZLSTWEHTBAJ-NRYAXDJKSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-6-13-31-23(29)26-15-18(21(27)30-5-2)20-17-9-7-8-10-19(17)25(14-16-11-12-16)22(28)24(20,26)3/h4,7-10,16,18,20H,1,5-6,11-15H2,2-3H3/t18-,20+,24-/m0/s1.
What are the key properties of 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 134786294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).