(4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H22ClN5O5S — CID 169408337

About (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169408337) has the molecular formula C23H22ClN5O5S and a molecular weight of 515.98 g/mol. Its IUPAC name is (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 169408337
• Molecular Formula: C23H22ClN5O5S
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.10
• IUPAC Name: (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O
• InChI: InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1
• InChIKey: KEXXOTYEALJBRL-LJQANCHMSA-N
• XLogP: 2.18
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169408337) is (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O.

What is the InChIKey of (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is KEXXOTYEALJBRL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1.

What are the key properties of (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169408337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).