(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one

C24H26N2O4 — CID 23957843

IUPAC(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one
SMILESC[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C24H26N2O4/c1-16(24(30)20-10-4-5-11-21(20)25-23(24)29)7-6-12-22(28)26-14-18-9-3-2-8-17(18)13-19(26)15-27/h2-11,16,19,27,30H,12-15H2,1H3,(H,25,29)/b7-6+/t16-,19+,24+/m1/s1
InChIKeyIPGYYYNWKICJEL-GUPADNKCSA-N
MW406.48 g/mol
LogP2.35
Rot. Bonds5

About (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one

(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one (PubChem CID 23957843) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one
PubChem CID23957843
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one
SMILESC[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C24H26N2O4/c1-16(24(30)20-10-4-5-11-21(20)25-23(24)29)7-6-12-22(28)26-14-18-9-3-2-8-17(18)13-19(26)15-27/h2-11,16,19,27,30H,12-15H2,1H3,(H,25,29)/b7-6+/t16-,19+,24+/m1/s1
InChIKeyIPGYYYNWKICJEL-GUPADNKCSA-N
XLogP2.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one (CID 23957843) is (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one?
The InChIKey is IPGYYYNWKICJEL-GUPADNKCSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16(24(30)20-10-4-5-11-21(20)25-23(24)29)7-6-12-22(28)26-14-18-9-3-2-8-17(18)13-19(26)15-27/h2-11,16,19,27,30H,12-15H2,1H3,(H,25,29)/b7-6+/t16-,19+,24+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one?
(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one has a molecular weight of 406.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one is sourced from PubChem (CID 23957843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).