N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

C46H53N5O8Si — CID 23817167

About N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23817167) has the molecular formula C46H53N5O8Si and a molecular weight of 832.04 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23817167
• Molecular Formula: C46H53N5O8Si
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.37
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]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(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C46H53N5O8Si/c1-29-43(60(3,4)38-18-16-37(58-2)17-19-38)41(24-42(53)49-27-33-9-6-5-8-31(33)22-36(49)28-52)59-46(29)39-23-35(51(56)57)15-20-40(39)50(45(46)55)26-30-11-13-34(14-12-30)48-44(54)32-10-7-21-47-25-32/h5-6,8-9,11-20,23,29,32,36,41,43,47,52H,7,10,21-22,24-28H2,1-4H3,(H,48,54)/t29-,32?,36+,41+,43-,46+/m1/s1
• InChIKey: WEKLIDHEUASANH-WTBXEMCBSA-N
• XLogP: 5.64
• TPSA: 163.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23817167) is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]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(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.

What is the InChIKey of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The InChIKey is WEKLIDHEUASANH-WTBXEMCBSA-N. The full InChI is InChI=1S/C46H53N5O8Si/c1-29-43(60(3,4)38-18-16-37(58-2)17-19-38)41(24-42(53)49-27-33-9-6-5-8-31(33)22-36(49)28-52)59-46(29)39-23-35(51(56)57)15-20-40(39)50(45(46)55)26-30-11-13-34(14-12-30)48-44(54)32-10-7-21-47-25-32/h5-6,8-9,11-20,23,29,32,36,41,43,47,52H,7,10,21-22,24-28H2,1-4H3,(H,48,54)/t29-,32?,36+,41+,43-,46+/m1/s1.

What are the key properties of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?

N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 832.04 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23817167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).