2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C38H48N2O5 — CID 162999835

IUPAC2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H48N2O5/c1-2-3-6-14-29(41)22-20-28-21-23-35(42)31(28)16-7-4-5-8-19-36(43)39-25-24-27-13-9-10-15-30(27)34(39)26-40-37(44)32-17-11-12-18-33(32)38(40)45/h9-13,15,17-18,20,22,28-29,31,34,41H,2-8,14,16,19,21,23-26H2,1H3/t28-,29+,31-,34-/m1/s1
InChIKeyOROYTMBXEOONAU-QPBRMJRSSA-N
MW612.81 g/mol
LogP6.84
Rot. Bonds15

About 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 162999835) has the molecular formula C38H48N2O5 and a molecular weight of 612.81 g/mol. Its IUPAC name is 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID162999835
Molecular FormulaC38H48N2O5
Molecular Weight612.81 g/mol
Exact Mass612.36
IUPAC Name2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H48N2O5/c1-2-3-6-14-29(41)22-20-28-21-23-35(42)31(28)16-7-4-5-8-19-36(43)39-25-24-27-13-9-10-15-30(27)34(39)26-40-37(44)32-17-11-12-18-33(32)38(40)45/h9-13,15,17-18,20,22,28-29,31,34,41H,2-8,14,16,19,21,23-26H2,1H3/t28-,29+,31-,34-/m1/s1
InChIKeyOROYTMBXEOONAU-QPBRMJRSSA-N
XLogP6.84
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 162999835) is 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is OROYTMBXEOONAU-QPBRMJRSSA-N. The full InChI is InChI=1S/C38H48N2O5/c1-2-3-6-14-29(41)22-20-28-21-23-35(42)31(28)16-7-4-5-8-19-36(43)39-25-24-27-13-9-10-15-30(27)34(39)26-40-37(44)32-17-11-12-18-33(32)38(40)45/h9-13,15,17-18,20,22,28-29,31,34,41H,2-8,14,16,19,21,23-26H2,1H3/t28-,29+,31-,34-/m1/s1.
What are the key properties of 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 612.81 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 162999835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).