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

C40H43ClN4O6Si — CID 23957440

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

4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23957440) has the molecular formula C40H43ClN4O6Si and a molecular weight of 739.35 g/mol. Its IUPAC name is 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23957440
• Molecular Formula: C40H43ClN4O6Si
• Molecular Weight: 739.35 g/mol
• Exact Mass: 738.26
• IUPAC Name: 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(NC(=O)c3ccc(N)cc3)cc1)c1ccc(Cl)cc12
• InChI: InChI=1S/C40H43ClN4O6Si/c1-24-37(52(2,3)50)35(20-36(47)44-22-28-7-5-4-6-27(28)18-32(44)23-46)51-40(24)33-19-29(41)12-17-34(33)45(39(40)49)21-25-8-15-31(16-9-25)43-38(48)26-10-13-30(42)14-11-26/h4-17,19,24,32,35,37,46,50H,18,20-23,42H2,1-3H3,(H,43,48)/t24-,32+,35+,37-,40+/m1/s1
• InChIKey: SSDNLZJXALAKHY-ZENXBVROSA-N
• XLogP: 5.86
• TPSA: 145.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.35
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23957440) is 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(NC(=O)c3ccc(N)cc3)cc1)c1ccc(Cl)cc12.

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

The InChIKey is SSDNLZJXALAKHY-ZENXBVROSA-N. The full InChI is InChI=1S/C40H43ClN4O6Si/c1-24-37(52(2,3)50)35(20-36(47)44-22-28-7-5-4-6-27(28)18-32(44)23-46)51-40(24)33-19-29(41)12-17-34(33)45(39(40)49)21-25-8-15-31(16-9-25)43-38(48)26-10-13-30(42)14-11-26/h4-17,19,24,32,35,37,46,50H,18,20-23,42H2,1-3H3,(H,43,48)/t24-,32+,35+,37-,40+/m1/s1.

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

4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 739.35 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23957440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).