N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide

C27H31Cl2N3O4S — CID 157265546

About N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 157265546) has the molecular formula C27H31Cl2N3O4S and a molecular weight of 564.54 g/mol. Its IUPAC name is N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide
• PubChem CID: 157265546
• Molecular Formula: C27H31Cl2N3O4S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.14
• IUPAC Name: N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide
• SMILES: Cc1c(Cl)ccc(OC2CCN(C[C@H](C)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)=O)cc34)CC2)c1Cl
• InChI: InChI=1S/C27H31Cl2N3O4S/c1-16(15-32-10-8-18(9-11-32)36-24-7-6-23(28)17(2)25(24)29)13-30-27(34)22-14-31-26(33)20-5-4-19(37(3)35)12-21(20)22/h4-7,12,14,16,18H,8-11,13,15H2,1-3H3,(H,30,34)(H,31,33)/t16-,37?/m1/s1
• InChIKey: SPHQSJNVEJRJQB-FQANVHQKSA-N
• XLogP: 4.79
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide?

The IUPAC name of N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide (CID 157265546) is N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide is Cc1c(Cl)ccc(OC2CCN(C[C@H](C)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)=O)cc34)CC2)c1Cl.

What is the InChIKey of N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide?

The InChIKey is SPHQSJNVEJRJQB-FQANVHQKSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4S/c1-16(15-32-10-8-18(9-11-32)36-24-7-6-23(28)17(2)25(24)29)13-30-27(34)22-14-31-26(33)20-5-4-19(37(3)35)12-21(20)22/h4-7,12,14,16,18H,8-11,13,15H2,1-3H3,(H,30,34)(H,31,33)/t16-,37?/m1/s1.

What are the key properties of N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide?

N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 564.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 157265546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).