3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide

C31H45N3O5 — CID 71124727

About 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide

3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide (PubChem CID 71124727) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide
• PubChem CID: 71124727
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide
• SMILES: COc1cc(OCCCCN2CCOCC2)cc(C(=O)N[C@@H]2CCN(C(C)c3ccc(OC)c(C)c3C)C2)c1
• InChI: InChI=1S/C31H45N3O5/c1-22-23(2)30(37-5)9-8-29(22)24(3)34-12-10-26(21-34)32-31(35)25-18-27(36-4)20-28(19-25)39-15-7-6-11-33-13-16-38-17-14-33/h8-9,18-20,24,26H,6-7,10-17,21H2,1-5H3,(H,32,35)/t24?,26-/m1/s1
• InChIKey: ANRUQWTUPMWNIO-JUERFOTFSA-N
• XLogP: 4.38
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide?

The IUPAC name of 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide (CID 71124727) is 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide.

What is the SMILES notation for 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide?

The canonical SMILES for 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide is COc1cc(OCCCCN2CCOCC2)cc(C(=O)N[C@@H]2CCN(C(C)c3ccc(OC)c(C)c3C)C2)c1.

What is the InChIKey of 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide?

The InChIKey is ANRUQWTUPMWNIO-JUERFOTFSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-22-23(2)30(37-5)9-8-29(22)24(3)34-12-10-26(21-34)32-31(35)25-18-27(36-4)20-28(19-25)39-15-7-6-11-33-13-16-38-17-14-33/h8-9,18-20,24,26H,6-7,10-17,21H2,1-5H3,(H,32,35)/t24?,26-/m1/s1.

What are the key properties of 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide?

3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide has a molecular weight of 539.72 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(3R)-1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]pyrrolidin-3-yl]-5-(4-morpholin-4-ylbutoxy)benzamide is sourced from PubChem (CID 71124727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).