1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide

C29H31Cl2N5O5S — CID 18404243

About 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide

1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide (PubChem CID 18404243) has the molecular formula C29H31Cl2N5O5S and a molecular weight of 632.57 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide
• PubChem CID: 18404243
• Molecular Formula: C29H31Cl2N5O5S
• Molecular Weight: 632.57 g/mol
• Exact Mass: 631.14
• IUPAC Name: 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide
• SMILES: CCCOC1CC(C(=O)NC)N(S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)C1
• InChI: InChI=1S/C29H31Cl2N5O5S/c1-4-12-40-19-14-24(29(37)32-3)36(15-19)42(38,39)26-9-8-22(30)21(27(26)31)16-41-25-7-5-6-20-23(35-11-10-33-17-35)13-18(2)34-28(20)25/h5-11,13,17,19,24H,4,12,14-16H2,1-3H3,(H,32,37)
• InChIKey: CGUYSPPYDKZULG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide (CID 18404243) is 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide is CCCOC1CC(C(=O)NC)N(S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)C1.

What is the InChIKey of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide?

The InChIKey is CGUYSPPYDKZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5S/c1-4-12-40-19-14-24(29(37)32-3)36(15-19)42(38,39)26-9-8-22(30)21(27(26)31)16-41-25-7-5-6-20-23(35-11-10-33-17-35)13-18(2)34-28(20)25/h5-11,13,17,19,24H,4,12,14-16H2,1-3H3,(H,32,37).

What are the key properties of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide?

1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide has a molecular weight of 632.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 18404243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).