N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

C37H45ClN6O2 — CID 91196025

About N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (PubChem CID 91196025) has the molecular formula C37H45ClN6O2 and a molecular weight of 641.26 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
• PubChem CID: 91196025
• Molecular Formula: C37H45ClN6O2
• Molecular Weight: 641.26 g/mol
• Exact Mass: 640.33
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc(C(CCCC)N2C(=O)C(c3cccc(-c4ccnc(Cl)c4)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C37H45ClN6O2/c1-5-6-10-30(24-11-13-25(14-12-24)34(45)42-23-32(39)40)44-35(46)33(43-37(44)18-15-29(16-19-37)36(2,3)4)28-9-7-8-26(21-28)27-17-20-41-31(38)22-27/h7-9,11-14,17,20-22,29-30H,5-6,10,15-16,18-19,23H2,1-4H3,(H3,39,40)(H,42,45)
• InChIKey: KGFRTLLKDLPKGT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.26
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (CID 91196025) is N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is [H]/N=C(\N)CNC(=O)c1ccc(C(CCCC)N2C(=O)C(c3cccc(-c4ccnc(Cl)c4)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?

The InChIKey is KGFRTLLKDLPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN6O2/c1-5-6-10-30(24-11-13-25(14-12-24)34(45)42-23-32(39)40)44-35(46)33(43-37(44)18-15-29(16-19-37)36(2,3)4)28-9-7-8-26(21-28)27-17-20-41-31(38)22-27/h7-9,11-14,17,20-22,29-30H,5-6,10,15-16,18-19,23H2,1-4H3,(H3,39,40)(H,42,45).

What are the key properties of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?

N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide has a molecular weight of 641.26 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-[3-(2-chloro-4-pyridinyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is sourced from PubChem (CID 91196025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).