1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

C28H34BrN3O6 — CID 169001480

IUPAC1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)OC(=O)[C@H]3CCOC3)C[C@H]2N(C)C1
InChIInChI=1S/C28H34BrN3O6/c1-5-31(6-2)26(33)18-12-20-19-8-7-9-22-24(19)21(13-23(20)30(4)14-18)25(29)32(22)28(35)38-16(3)37-27(34)17-10-11-36-15-17/h7-9,12,16-18,23H,5-6,10-11,13-15H2,1-4H3/t16?,17-,18+,23+/m0/s1
InChIKeyFBPTXRLICNICPM-VMNKYUFESA-N
MW588.50 g/mol
LogP4.05
Rot. Bonds6

About 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 169001480) has the molecular formula C28H34BrN3O6 and a molecular weight of 588.50 g/mol. Its IUPAC name is 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

Compound Name1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
PubChem CID169001480
Molecular FormulaC28H34BrN3O6
Molecular Weight588.50 g/mol
Exact Mass587.16
IUPAC Name1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)OC(=O)[C@H]3CCOC3)C[C@H]2N(C)C1
InChIInChI=1S/C28H34BrN3O6/c1-5-31(6-2)26(33)18-12-20-19-8-7-9-22-24(19)21(13-23(20)30(4)14-18)25(29)32(22)28(35)38-16(3)37-27(34)17-10-11-36-15-17/h7-9,12,16-18,23H,5-6,10-11,13-15H2,1-4H3/t16?,17-,18+,23+/m0/s1
InChIKeyFBPTXRLICNICPM-VMNKYUFESA-N
XLogP4.05
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The IUPAC name of 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 169001480) is 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.
What is the SMILES notation for 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The canonical SMILES for 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)OC(=O)[C@H]3CCOC3)C[C@H]2N(C)C1.
What is the InChIKey of 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The InChIKey is FBPTXRLICNICPM-VMNKYUFESA-N. The full InChI is InChI=1S/C28H34BrN3O6/c1-5-31(6-2)26(33)18-12-20-19-8-7-9-22-24(19)21(13-23(20)30(4)14-18)25(29)32(22)28(35)38-16(3)37-27(34)17-10-11-36-15-17/h7-9,12,16-18,23H,5-6,10-11,13-15H2,1-4H3/t16?,17-,18+,23+/m0/s1.
What are the key properties of 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 588.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 169001480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).