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

C41H46N4O6 — CID 23759836

About (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23759836) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23759836
• Molecular Formula: C41H46N4O6
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.34
• 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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccc(N3CCCCC3=O)cc21
• InChI: InChI=1S/C41H46N4O6/c1-28(9-8-14-39(49)44-26-31-11-3-2-10-30(31)23-34(44)27-46)41(51)35-24-33(43-22-7-5-13-38(43)48)19-20-36(35)45(40(41)50)25-29-15-17-32(18-16-29)42-21-6-4-12-37(42)47/h2-3,8-11,15-20,24,28,34,46,51H,4-7,12-14,21-23,25-27H2,1H3/b9-8+/t28-,34+,41+/m1/s1
• InChIKey: GYZWMHCWTMIZFJ-GCEZRZBSSA-N
• XLogP: 4.98
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (CID 23759836) is (3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccc(N3CCCCC3=O)cc21.

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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is GYZWMHCWTMIZFJ-GCEZRZBSSA-N. The full InChI is InChI=1S/C41H46N4O6/c1-28(9-8-14-39(49)44-26-31-11-3-2-10-30(31)23-34(44)27-46)41(51)35-24-33(43-22-7-5-13-38(43)48)19-20-36(35)45(40(41)50)25-29-15-17-32(18-16-29)42-21-6-4-12-37(42)47/h2-3,8-11,15-20,24,28,34,46,51H,4-7,12-14,21-23,25-27H2,1H3/b9-8+/t28-,34+,41+/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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 690.84 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23759836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).