(4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

C27H31N3O7SSi — CID 10745633

About (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

(4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (PubChem CID 10745633) has the molecular formula C27H31N3O7SSi and a molecular weight of 569.71 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
• PubChem CID: 10745633
• Molecular Formula: C27H31N3O7SSi
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.17
• IUPAC Name: (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
• SMILES: COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO[Si](C)(C)C)c2)cc1
• InChI: InChI=1S/C27H31N3O7SSi/c1-35-22-12-14-23(15-13-22)36-27(32)28-21-10-7-11-24(17-21)38(33,34)30-18-20-9-6-5-8-19(20)16-25(30)26(31)29-37-39(2,3)4/h5-15,17,25H,16,18H2,1-4H3,(H,28,32)(H,29,31)/t25-/m1/s1
• InChIKey: WYGOQZFBXHYZBO-RUZDIDTESA-N
• XLogP: 4.30
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?

The IUPAC name of (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (CID 10745633) is (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

What is the SMILES notation for (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?

The canonical SMILES for (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO[Si](C)(C)C)c2)cc1.

What is the InChIKey of (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?

The InChIKey is WYGOQZFBXHYZBO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O7SSi/c1-35-22-12-14-23(15-13-22)36-27(32)28-21-10-7-11-24(17-21)38(33,34)30-18-20-9-6-5-8-19(20)16-25(30)26(31)29-37-39(2,3)4/h5-15,17,25H,16,18H2,1-4H3,(H,28,32)(H,29,31)/t25-/m1/s1.

What are the key properties of (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?

(4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 10745633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).