[3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone

C34H35N3O3 — CID 59448707

About [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone

[3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 59448707) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 59448707
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccccc1-c1cc(COCC(N)(CC)Cc2ccccc2)cc(C(=O)N2CCCC2c2ccco2)c1
• InChI: InChI=1S/C34H35N3O3/c1-3-34(35,22-25-11-5-4-6-12-25)24-39-23-26-19-27(29-13-7-8-14-30(29)36-2)21-28(20-26)33(38)37-17-9-15-31(37)32-16-10-18-40-32/h4-8,10-14,16,18-21,31H,3,9,15,17,22-24,35H2,1H3
• InChIKey: FFJXGUKCFZMPHC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone (CID 59448707) is [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone is [C-]#[N+]c1ccccc1-c1cc(COCC(N)(CC)Cc2ccccc2)cc(C(=O)N2CCCC2c2ccco2)c1.

What is the InChIKey of [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is FFJXGUKCFZMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-3-34(35,22-25-11-5-4-6-12-25)24-39-23-26-19-27(29-13-7-8-14-30(29)36-2)21-28(20-26)33(38)37-17-9-15-31(37)32-16-10-18-40-32/h4-8,10-14,16,18-21,31H,3,9,15,17,22-24,35H2,1H3.

What are the key properties of [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone?

[3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 533.67 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59448707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).