R9I

C₂₃H₂₃ClN₄O₅S — CID 169408328

About R9I

R9I (PubChem CID 169408328) has the molecular formula C₂₃H₂₃ClN₄O₅S and a molecular weight of 502.98 g/mol. Its IUPAC name is methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate.

Molecular Properties

• Compound Name: R9I
• PubChem CID: 169408328
• Molecular Formula: C₂₃H₂₃ClN₄O₅S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.11
• IUPAC Name: methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
• SMILES: COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
• InChI: InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1
• InChIKey: GLLFHKJANJSNEG-HXUWFJFHSA-N
• XLogP: 2.78
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of R9I?

The IUPAC name of R9I (CID 169408328) is methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate.

What is the SMILES notation for R9I?

The canonical SMILES for R9I is COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1.

What is the InChIKey of R9I?

The InChIKey is GLLFHKJANJSNEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1.

What are the key properties of R9I?

R9I has a molecular weight of 502.98 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for R9I is sourced from PubChem (CID 169408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169408328 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.