1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

C40H38ClN3O5 — CID 23874400

About 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23874400) has the molecular formula C40H38ClN3O5 and a molecular weight of 676.21 g/mol. Its IUPAC name is 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 23874400
• Molecular Formula: C40H38ClN3O5
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.25
• IUPAC Name: 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
• SMILES: C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3C(=O)CCc4ccccc43)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C40H38ClN3O5/c1-26(7-6-12-37(46)42-24-30-10-3-2-9-29(30)21-33(42)25-45)40(49)34-22-31(41)16-19-36(34)43(39(40)48)23-27-13-17-32(18-14-27)44-35-11-5-4-8-28(35)15-20-38(44)47/h2-11,13-14,16-19,22,26,33,45,49H,12,15,20-21,23-25H2,1H3/b7-6+/t26-,33+,40+/m1/s1
• InChIKey: XWLRIJLRXZHBFT-DKHOINJXSA-N
• XLogP: 6.21
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (CID 23874400) is 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3C(=O)CCc4ccccc43)cc2)c2ccc(Cl)cc21.

What is the InChIKey of 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The InChIKey is XWLRIJLRXZHBFT-DKHOINJXSA-N. The full InChI is InChI=1S/C40H38ClN3O5/c1-26(7-6-12-37(46)42-24-30-10-3-2-9-29(30)21-33(42)25-45)40(49)34-22-31(41)16-19-36(34)43(39(40)48)23-27-13-17-32(18-14-27)44-35-11-5-4-8-28(35)15-20-38(44)47/h2-11,13-14,16-19,22,26,33,45,49H,12,15,20-21,23-25H2,1H3/b7-6+/t26-,33+,40+/m1/s1.

What are the key properties of 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 676.21 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23874400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).