4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine

C25H25ClN4O3 — CID 126658316

About 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine

4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (PubChem CID 126658316) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
• PubChem CID: 126658316
• Molecular Formula: C25H25ClN4O3
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
• SMILES: O=[N+]([O-])c1cc([C@H]2CCCN2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)ccc1Cl
• InChI: InChI=1S/C25H25ClN4O3/c26-22-9-5-19(16-24(22)30(31)32)23-2-1-11-29(23)21-7-3-18(4-8-21)20-6-10-25(27-17-20)28-12-14-33-15-13-28/h3-10,16-17,23H,1-2,11-15H2/t23-/m1/s1
• InChIKey: DRFPZNWIHVWMAA-HSZRJFAPSA-N
• XLogP: 5.49
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?

The IUPAC name of 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (CID 126658316) is 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.

What is the SMILES notation for 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?

The canonical SMILES for 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is O=[N+]([O-])c1cc([C@H]2CCCN2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)ccc1Cl.

What is the InChIKey of 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?

The InChIKey is DRFPZNWIHVWMAA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-22-9-5-19(16-24(22)30(31)32)23-2-1-11-29(23)21-7-3-18(4-8-21)20-6-10-25(27-17-20)28-12-14-33-15-13-28/h3-10,16-17,23H,1-2,11-15H2/t23-/m1/s1.

What are the key properties of 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?

4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine has a molecular weight of 464.95 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 126658316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).