3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate

C27H31Cl2N3O5S — CID 70256471

About 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate

3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 70256471) has the molecular formula C27H31Cl2N3O5S and a molecular weight of 580.53 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate
• PubChem CID: 70256471
• Molecular Formula: C27H31Cl2N3O5S
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.14
• IUPAC Name: 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)OCCCN(C)C)c3Cl)c2n1
• InChI: InChI=1S/C27H31Cl2N3O5S/c1-18-10-11-19-7-4-9-23(26(19)30-18)37-17-20-21(28)12-13-24(25(20)29)38(34,35)32-15-5-8-22(32)27(33)36-16-6-14-31(2)3/h4,7,9-13,22H,5-6,8,14-17H2,1-3H3/t22-/m0/s1
• InChIKey: XTALDEQKMKDHHJ-QFIPXVFZSA-N
• XLogP: 5.08
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The IUPAC name of 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 70256471) is 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

What is the SMILES notation for 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The canonical SMILES for 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)OCCCN(C)C)c3Cl)c2n1.

What is the InChIKey of 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The InChIKey is XTALDEQKMKDHHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31Cl2N3O5S/c1-18-10-11-19-7-4-9-23(26(19)30-18)37-17-20-21(28)12-13-24(25(20)29)38(34,35)32-15-5-8-22(32)27(33)36-16-6-14-31(2)3/h4,7,9-13,22H,5-6,8,14-17H2,1-3H3/t22-/m0/s1.

What are the key properties of 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate?

3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 580.53 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70256471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).