[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H19Cl2N3O5S — CID 41295207

About [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 41295207) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 41295207
• Molecular Formula: C19H19Cl2N3O5S
• Molecular Weight: 472.35 g/mol
• Exact Mass: 471.04
• IUPAC Name: [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: C[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C19H19Cl2N3O5S/c1-11(18(25)23-17-15(21)8-14(20)9-22-17)29-19(26)16-7-12-5-3-4-6-13(12)10-24(16)30(2,27)28/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,22,23,25)/t11-,16+/m1/s1
• InChIKey: MFZMOQKXTZQWNZ-BZNIZROVSA-N
• XLogP: 2.65
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.35
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 41295207) is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is C[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is MFZMOQKXTZQWNZ-BZNIZROVSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c1-11(18(25)23-17-15(21)8-14(20)9-22-17)29-19(26)16-7-12-5-3-4-6-13(12)10-24(16)30(2,27)28/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,22,23,25)/t11-,16+/m1/s1.

What are the key properties of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 472.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 41295207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).