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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide

C45H52N4O6Si — CID 23928373

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide (PubChem CID 23928373) has the molecular formula C45H52N4O6Si and a molecular weight of 773.02 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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide.

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
• PubChem CID: 23928373
• Molecular Formula: C45H52N4O6Si
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.37
• 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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(NC(=O)C5CCCNC5)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C45H52N4O6Si/c1-29-42(56(3,4)37-19-17-36(54-2)18-20-37)40(25-41(51)48-27-32-12-9-8-11-30(32)23-35(48)28-50)55-45(29)38-24-33(47-43(52)31-13-10-22-46-26-31)16-21-39(38)49(44(45)53)34-14-6-5-7-15-34/h5-9,11-12,14-21,24,29,31,35,40,42,46,50H,10,13,22-23,25-28H2,1-4H3,(H,47,52)/t29-,31?,35-,40+,42-,45+/m0/s1
• InChIKey: WTVGUSFIDLVQMA-ZRSJJJCNSA-N
• XLogP: 5.86
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide (CID 23928373) 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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide.

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(NC(=O)C5CCCNC5)cc43)[C@H]2C)cc1.

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

The InChIKey is WTVGUSFIDLVQMA-ZRSJJJCNSA-N. The full InChI is InChI=1S/C45H52N4O6Si/c1-29-42(56(3,4)37-19-17-36(54-2)18-20-37)40(25-41(51)48-27-32-12-9-8-11-30(32)23-35(48)28-50)55-45(29)38-24-33(47-43(52)31-13-10-22-46-26-31)16-21-39(38)49(44(45)53)34-14-6-5-7-15-34/h5-9,11-12,14-21,24,29,31,35,40,42,46,50H,10,13,22-23,25-28H2,1-4H3,(H,47,52)/t29-,31?,35-,40+,42-,45+/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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide has a molecular weight of 773.02 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 23928373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).