(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C47H55N5O7Si — CID 23901354

About (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23901354) has the molecular formula C47H55N5O7Si and a molecular weight of 830.07 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23901354
• Molecular Formula: C47H55N5O7Si
• Molecular Weight: 830.07 g/mol
• Exact Mass: 829.39
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2Cc1cccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
• InChI: InChI=1S/C47H55N5O7Si/c1-31-43(60(3,4)57)41(26-42(54)49-28-34-13-9-8-12-33(34)24-37(49)29-53)59-47(31)39-25-38(58-2)17-18-40(39)50(45(47)56)27-32-11-10-16-36(23-32)51-30-52(35-14-6-5-7-15-35)46(44(51)55)19-21-48-22-20-46/h5-18,23,25,31,37,41,43,48,53,57H,19-22,24,26-30H2,1-4H3/t31-,37-,41+,43-,47+/m0/s1
• InChIKey: LETTUOMZDUYQMZ-BXLQJIIOSA-N
• XLogP: 5.31
• TPSA: 135.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.07
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23901354) is (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2Cc1cccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.

What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is LETTUOMZDUYQMZ-BXLQJIIOSA-N. The full InChI is InChI=1S/C47H55N5O7Si/c1-31-43(60(3,4)57)41(26-42(54)49-28-34-13-9-8-12-33(34)24-37(49)29-53)59-47(31)39-25-38(58-2)17-18-40(39)50(45(47)56)27-32-11-10-16-36(23-32)51-30-52(35-14-6-5-7-15-35)46(44(51)55)19-21-48-22-20-46/h5-18,23,25,31,37,41,43,48,53,57H,19-22,24,26-30H2,1-4H3/t31-,37-,41+,43-,47+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 830.07 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23901354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).