(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C31H24ClN5O6 — CID 58533310

About (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58533310) has the molecular formula C31H24ClN5O6 and a molecular weight of 598.02 g/mol. Its IUPAC name is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58533310
• Molecular Formula: C31H24ClN5O6
• Molecular Weight: 598.02 g/mol
• Exact Mass: 597.14
• IUPAC Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc([N+](=O)[O-])cc5)o4)cc3)nc(Cl)cc12
• InChI: InChI=1S/C31H24ClN5O6/c1-42-25-6-2-4-22-23(25)16-27(32)35-28(22)31(39)36-15-3-5-24(36)29(38)34-20-11-7-18(8-12-20)26-17-33-30(43-26)19-9-13-21(14-10-19)37(40)41/h2,4,6-14,16-17,24H,3,5,15H2,1H3,(H,34,38)/t24-/m0/s1
• InChIKey: HJHNVYWSMRIIKO-DEOSSOPVSA-N
• XLogP: 6.37
• TPSA: 140.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 58533310) is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc([N+](=O)[O-])cc5)o4)cc3)nc(Cl)cc12.

What is the InChIKey of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HJHNVYWSMRIIKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H24ClN5O6/c1-42-25-6-2-4-22-23(25)16-27(32)35-28(22)31(39)36-15-3-5-24(36)29(38)34-20-11-7-18(8-12-20)26-17-33-30(43-26)19-9-13-21(14-10-19)37(40)41/h2,4,6-14,16-17,24H,3,5,15H2,1H3,(H,34,38)/t24-/m0/s1.

What are the key properties of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 598.02 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-(4-nitrophenyl)-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58533310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).