[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate

C36H50N2O5 — CID 57237212

IUPAC[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H50N2O5/c1-3-4-7-11-26(39)16-17-28-27(33(40)20-34(28)41)12-8-5-6-9-15-35(42)43-23-24-18-30-29-13-10-14-31-36(29)25(21-37-31)19-32(30)38(2)22-24/h9-10,13-15,18,21,24,26-28,32,34,37,39,41H,3-8,11-12,16-17,19-20,22-23H2,1-2H3/t24-,26+,27-,28-,32-,34-/m1/s1
InChIKeyCDVUAMUWBARYTR-QWGADCQOSA-N
MW590.81 g/mol
LogP5.98
Rot. Bonds15

About [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate (PubChem CID 57237212) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate
PubChem CID57237212
Molecular FormulaC36H50N2O5
Molecular Weight590.81 g/mol
Exact Mass590.37
IUPAC Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H50N2O5/c1-3-4-7-11-26(39)16-17-28-27(33(40)20-34(28)41)12-8-5-6-9-15-35(42)43-23-24-18-30-29-13-10-14-31-36(29)25(21-37-31)19-32(30)38(2)22-24/h9-10,13-15,18,21,24,26-28,32,34,37,39,41H,3-8,11-12,16-17,19-20,22-23H2,1-2H3/t24-,26+,27-,28-,32-,34-/m1/s1
InChIKeyCDVUAMUWBARYTR-QWGADCQOSA-N
XLogP5.98
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate with MolForge

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Related Compounds

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57062341
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;3-dodec-1-enyloxolane-2,5-dione
CID 175296843
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate
CID 71652949
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylurea
CID 70390159
N-butoxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170723225
2-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylacetamide
CID 159746240
(6aR)-9-(iodomethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 166091886
(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10645557
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;N,N-dimethylhexadecan-1-amine
CID 174946917
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate (CID 57237212) is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate is CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=CC(=O)OC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is CDVUAMUWBARYTR-QWGADCQOSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-3-4-7-11-26(39)16-17-28-27(33(40)20-34(28)41)12-8-5-6-9-15-35(42)43-23-24-18-30-29-13-10-14-31-36(29)25(21-37-31)19-32(30)38(2)22-24/h9-10,13-15,18,21,24,26-28,32,34,37,39,41H,3-8,11-12,16-17,19-20,22-23H2,1-2H3/t24-,26+,27-,28-,32-,34-/m1/s1.
What are the key properties of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate?
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 590.81 g/mol, XLogP of 5.98, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 57237212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).