(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one

C28H32N2O5 — CID 23759727

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(OC)ccc21
InChIInChI=1S/C28H32N2O5/c1-4-14-29-25-13-12-23(35-3)16-24(25)28(34,27(29)33)19(2)8-7-11-26(32)30-17-21-10-6-5-9-20(21)15-22(30)18-31/h4-10,12-13,16,19,22,31,34H,1,11,14-15,17-18H2,2-3H3/b8-7+/t19-,22-,28+/m0/s1
InChIKeyVRAJMAKROMGDGT-RPHDROMJSA-N
MW476.57 g/mol
LogP2.94
Rot. Bonds8

About (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one (PubChem CID 23759727) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
PubChem CID23759727
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(OC)ccc21
InChIInChI=1S/C28H32N2O5/c1-4-14-29-25-13-12-23(35-3)16-24(25)28(34,27(29)33)19(2)8-7-11-26(32)30-17-21-10-6-5-9-20(21)15-22(30)18-31/h4-10,12-13,16,19,22,31,34H,1,11,14-15,17-18H2,2-3H3/b8-7+/t19-,22-,28+/m0/s1
InChIKeyVRAJMAKROMGDGT-RPHDROMJSA-N
XLogP2.94
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one (CID 23759727) is (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2Cc3ccccc3C[C@H]2CO)c2cc(OC)ccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one?
The InChIKey is VRAJMAKROMGDGT-RPHDROMJSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-14-29-25-13-12-23(35-3)16-24(25)28(34,27(29)33)19(2)8-7-11-26(32)30-17-21-10-6-5-9-20(21)15-22(30)18-31/h4-10,12-13,16,19,22,31,34H,1,11,14-15,17-18H2,2-3H3/b8-7+/t19-,22-,28+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one has a molecular weight of 476.57 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23759727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).