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

C24H32N2O5 — CID 134786398

IUPAC1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCC(C)C)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12
InChIInChI=1S/C24H32N2O5/c1-5-30-21(27)18-13-26(23(29)31-14-15(2)3)24(4)20(18)17-8-6-7-9-19(17)25(22(24)28)12-16-10-11-16/h6-9,15-16,18,20H,5,10-14H2,1-4H3/t18-,20+,24-/m0/s1
InChIKeyOZSJGKSHBHGDAN-NRYAXDJKSA-N
MW428.53 g/mol
LogP3.57
Rot. Bonds6

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

1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (PubChem CID 134786398) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
PubChem CID134786398
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OCC(C)C)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12
InChIInChI=1S/C24H32N2O5/c1-5-30-21(27)18-13-26(23(29)31-14-15(2)3)24(4)20(18)17-8-6-7-9-19(17)25(22(24)28)12-16-10-11-16/h6-9,15-16,18,20H,5,10-14H2,1-4H3/t18-,20+,24-/m0/s1
InChIKeyOZSJGKSHBHGDAN-NRYAXDJKSA-N
XLogP3.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-methylpropyl) (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 1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (CID 134786398) is 1-O-ethyl 3-O-(2-methylpropyl) (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 1-O-ethyl 3-O-(2-methylpropyl) (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 1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OCC(C)C)[C@]2(C)C(=O)N(CC3CC3)c3ccccc3[C@H]12.
What is the InChIKey of 1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The InChIKey is OZSJGKSHBHGDAN-NRYAXDJKSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-5-30-21(27)18-13-26(23(29)31-14-15(2)3)24(4)20(18)17-8-6-7-9-19(17)25(22(24)28)12-16-10-11-16/h6-9,15-16,18,20H,5,10-14H2,1-4H3/t18-,20+,24-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
1-O-ethyl 3-O-(2-methylpropyl) (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 428.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-methylpropyl) (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 134786398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).