N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C41H44N4O9Si — CID 23788354

About N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23788354) has the molecular formula C41H44N4O9Si and a molecular weight of 764.91 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23788354
• Molecular Formula: C41H44N4O9Si
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.29
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc([N+](=O)[O-])ccc43)cc2)cc1
• InChI: InChI=1S/C41H44N4O9Si/c1-25-38(55(3,4)52)36(21-37(47)43-23-29-8-6-5-7-28(29)19-32(43)24-46)54-41(25)34-20-31(45(50)51)15-18-35(34)44(40(41)49)22-26-9-13-30(14-10-26)42-39(48)27-11-16-33(53-2)17-12-27/h5-18,20,25,32,36,38,46,52H,19,21-24H2,1-4H3,(H,42,48)/t25-,32+,36+,38-,41+/m1/s1
• InChIKey: JXMWCSYPUPQIFL-ONVXSFPUSA-N
• XLogP: 5.54
• TPSA: 171.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	5.54
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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23788354) is N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc([N+](=O)[O-])ccc43)cc2)cc1.

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

The InChIKey is JXMWCSYPUPQIFL-ONVXSFPUSA-N. The full InChI is InChI=1S/C41H44N4O9Si/c1-25-38(55(3,4)52)36(21-37(47)43-23-29-8-6-5-7-28(29)19-32(43)24-46)54-41(25)34-20-31(45(50)51)15-18-35(34)44(40(41)49)22-26-9-13-30(14-10-26)42-39(48)27-11-16-33(53-2)17-12-27/h5-18,20,25,32,36,38,46,52H,19,21-24H2,1-4H3,(H,42,48)/t25-,32+,36+,38-,41+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 764.91 g/mol, XLogP of 5.54, 10 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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23788354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).