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

C31H27Cl2N5O5 — CID 91371664

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

4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (PubChem CID 91371664) has the molecular formula C31H27Cl2N5O5 and a molecular weight of 620.49 g/mol. Its IUPAC name is 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
• PubChem CID: 91371664
• Molecular Formula: C31H27Cl2N5O5
• Molecular Weight: 620.49 g/mol
• Exact Mass: 619.14
• IUPAC Name: 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
• SMILES: O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cccc(-c3ccc(N4CCOCC4)nc3)c2)ccc1Cl
• InChI: InChI=1S/C31H27Cl2N5O5/c32-25-7-4-21(17-29(25)37(39)40)27-9-10-28(22-5-8-26(33)30(18-22)38(41)42)36(27)24-3-1-2-20(16-24)23-6-11-31(34-19-23)35-12-14-43-15-13-35/h1-8,11,16-19,27-28H,9-10,12-15H2
• InChIKey: LFSLKEZKKUVRBE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 114.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.49
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (CID 91371664) is 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.

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

The canonical SMILES for 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cccc(-c3ccc(N4CCOCC4)nc3)c2)ccc1Cl.

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

The InChIKey is LFSLKEZKKUVRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5O5/c32-25-7-4-21(17-29(25)37(39)40)27-9-10-28(22-5-8-26(33)30(18-22)38(41)42)36(27)24-3-1-2-20(16-24)23-6-11-31(34-19-23)35-12-14-43-15-13-35/h1-8,11,16-19,27-28H,9-10,12-15H2.

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

4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine has a molecular weight of 620.49 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 91371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).