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

C50H51ClN4O6Si — CID 23985244

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

N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23985244) has the molecular formula C50H51ClN4O6Si and a molecular weight of 867.52 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23985244
• Molecular Formula: C50H51ClN4O6Si
• Molecular Weight: 867.52 g/mol
• Exact Mass: 866.33
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• 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)Cc5c[nH]c6ccccc56)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C50H51ClN4O6Si/c1-31-48(62(3,4)40-20-18-39(60-2)19-21-40)45(26-47(58)54-29-34-10-6-5-9-33(34)23-38(54)30-56)61-50(31)42-25-36(51)15-22-44(42)55(49(50)59)28-32-13-16-37(17-14-32)53-46(57)24-35-27-52-43-12-8-7-11-41(35)43/h5-22,25,27,31,38,45,48,52,56H,23-24,26,28-30H2,1-4H3,(H,53,57)/t31-,38+,45+,48-,50+/m1/s1
• InChIKey: IPMMPFIXHTWKBA-XXNKDMSWSA-N
• XLogP: 8.11
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.52
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
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 N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23985244) is N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide 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)Cc5c[nH]c6ccccc56)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1.

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

The InChIKey is IPMMPFIXHTWKBA-XXNKDMSWSA-N. The full InChI is InChI=1S/C50H51ClN4O6Si/c1-31-48(62(3,4)40-20-18-39(60-2)19-21-40)45(26-47(58)54-29-34-10-6-5-9-33(34)23-38(54)30-56)61-50(31)42-25-36(51)15-22-44(42)55(49(50)59)28-32-13-16-37(17-14-32)53-46(57)24-35-27-52-43-12-8-7-11-41(35)43/h5-22,25,27,31,38,45,48,52,56H,23-24,26,28-30H2,1-4H3,(H,53,57)/t31-,38+,45+,48-,50+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 867.52 g/mol, XLogP of 8.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23985244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).