N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide

C43H47N3O6Si — CID 23815684

About N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide

N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide (PubChem CID 23815684) has the molecular formula C43H47N3O6Si and a molecular weight of 729.95 g/mol. Its IUPAC name is N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide.

Molecular Properties

• Compound Name: N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
• PubChem CID: 23815684
• Molecular Formula: C43H47N3O6Si
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.32
• IUPAC Name: N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N(C=O)c3ccccc3)ccc21
• InChI: InChI=1S/C43H47N3O6Si/c1-6-22-44-38-21-16-33(46(28-48)32-14-8-7-9-15-32)24-37(38)43(42(44)50)29(2)41(53(4,5)36-19-17-35(51-3)18-20-36)39(52-43)25-40(49)45-26-31-13-11-10-12-30(31)23-34(45)27-47/h6-21,24,28-29,34,39,41,47H,1,22-23,25-27H2,2-5H3/t29-,34-,39+,41-,43+/m0/s1
• InChIKey: PQJPQHDUVXHHLO-BRFSKVNKSA-N
• XLogP: 6.07
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?

The IUPAC name of N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide (CID 23815684) is N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide.

What is the SMILES notation for N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?

The canonical SMILES for N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N(C=O)c3ccccc3)ccc21.

What is the InChIKey of N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?

The InChIKey is PQJPQHDUVXHHLO-BRFSKVNKSA-N. The full InChI is InChI=1S/C43H47N3O6Si/c1-6-22-44-38-21-16-33(46(28-48)32-14-8-7-9-15-32)24-37(38)43(42(44)50)29(2)41(53(4,5)36-19-17-35(51-3)18-20-36)39(52-43)25-40(49)45-26-31-13-11-10-12-30(31)23-34(45)27-47/h6-21,24,28-29,34,39,41,47H,1,22-23,25-27H2,2-5H3/t29-,34-,39+,41-,43+/m0/s1.

What are the key properties of N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?

N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide has a molecular weight of 729.95 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide is sourced from PubChem (CID 23815684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).