[(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

C36H46N2O4 — CID 57062341

IUPAC[(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
SMILESCCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H46N2O4/c1-3-4-7-11-28(39)18-16-26-17-19-34(40)29(26)12-8-5-6-9-15-35(41)42-24-25-20-31-30-13-10-14-32-36(30)27(22-37-32)21-33(31)38(2)23-25/h5,8,10,13-14,16-20,22,25-26,28-29,33,37,39H,3-4,6-7,9,11-12,15,21,23-24H2,1-2H3/t25-,26+,28+,29-,33-/m1/s1
InChIKeyIPFWMFKESOOXNW-JMLXUYFMSA-N
MW570.77 g/mol
LogP6.57
Rot. Bonds14

About [(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

[(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 (PubChem CID 57062341) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID57062341
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name[(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
SMILESCCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H46N2O4/c1-3-4-7-11-28(39)18-16-26-17-19-34(40)29(26)12-8-5-6-9-15-35(41)42-24-25-20-31-30-13-10-14-32-36(30)27(22-37-32)21-33(31)38(2)23-25/h5,8,10,13-14,16-20,22,25-26,28-29,33,37,39H,3-4,6-7,9,11-12,15,21,23-24H2,1-2H3/t25-,26+,28+,29-,33-/m1/s1
InChIKeyIPFWMFKESOOXNW-JMLXUYFMSA-N
XLogP6.57
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 57062341) is [(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.
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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is IPFWMFKESOOXNW-JMLXUYFMSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-3-4-7-11-28(39)18-16-26-17-19-34(40)29(26)12-8-5-6-9-15-35(41)42-24-25-20-31-30-13-10-14-32-36(30)27(22-37-32)21-33(31)38(2)23-25/h5,8,10,13-14,16-20,22,25-26,28-29,33,37,39H,3-4,6-7,9,11-12,15,21,23-24H2,1-2H3/t25-,26+,28+,29-,33-/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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
[(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 has a molecular weight of 570.77 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 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,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 57062341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).