(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one

C38H39N3O6Si — CID 23956527

About (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956527) has the molecular formula C38H39N3O6Si and a molecular weight of 661.83 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956527
• Molecular Formula: C38H39N3O6Si
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.26
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(C)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
• InChI: InChI=1S/C38H39N3O6Si/c1-22-35(48(3,4)46)32(19-33(43)40-20-25-10-6-5-9-24(25)17-27(40)21-42)47-38(22)29-18-26(15-16-30(29)39(2)37(38)45)41-31-14-8-12-23-11-7-13-28(34(23)31)36(41)44/h5-16,18,22,27,32,35,42,46H,17,19-21H2,1-4H3/t22-,27+,32+,35-,38+/m1/s1
• InChIKey: XQHNBTZLWDMZSC-PFSLUULCSA-N
• XLogP: 5.24
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23956527) is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(C)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is XQHNBTZLWDMZSC-PFSLUULCSA-N. The full InChI is InChI=1S/C38H39N3O6Si/c1-22-35(48(3,4)46)32(19-33(43)40-20-25-10-6-5-9-24(25)17-27(40)21-42)47-38(22)29-18-26(15-16-30(29)39(2)37(38)45)41-31-14-8-12-23-11-7-13-28(34(23)31)36(41)44/h5-16,18,22,27,32,35,42,46H,17,19-21H2,1-4H3/t22-,27+,32+,35-,38+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 661.83 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).