(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

C50H47N3O6Si — CID 23815678

About (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23815678) has the molecular formula C50H47N3O6Si and a molecular weight of 814.03 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23815678
• Molecular Formula: C50H47N3O6Si
• Molecular Weight: 814.03 g/mol
• Exact Mass: 813.32
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C50H47N3O6Si/c1-31-47(60(3,4)39-23-21-38(58-2)22-24-39)44(28-45(55)51-29-34-13-9-8-12-33(34)26-37(51)30-54)59-50(31)41-27-36(20-25-42(41)53(49(50)57)35-16-6-5-7-17-35)52-43-19-11-15-32-14-10-18-40(46(32)43)48(52)56/h5-25,27,31,37,44,47,54H,26,28-30H2,1-4H3/t31-,37-,44+,47-,50+/m0/s1
• InChIKey: QLXJJYUPGGPYHN-QKDQPJRYSA-N
• XLogP: 8.37
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.03
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
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 (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23815678) is (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1.

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

The InChIKey is QLXJJYUPGGPYHN-QKDQPJRYSA-N. The full InChI is InChI=1S/C50H47N3O6Si/c1-31-47(60(3,4)39-23-21-38(58-2)22-24-39)44(28-45(55)51-29-34-13-9-8-12-33(34)26-37(51)30-54)59-50(31)41-27-36(20-25-42(41)53(49(50)57)35-16-6-5-7-17-35)52-43-19-11-15-32-14-10-18-40(46(32)43)48(52)56/h5-25,27,31,37,44,47,54H,26,28-30H2,1-4H3/t31-,37-,44+,47-,50+/m0/s1.

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

(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 814.03 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23815678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).