N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide

C31H35N7O3 — CID 142473424

About N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide

N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide (PubChem CID 142473424) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide
• PubChem CID: 142473424
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide
• SMILES: CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN=C(N)N
• InChI: InChI=1S/C31H35N7O3/c1-30(2,3)28(41)38(17-21-8-5-4-7-20(21)16-35-29(32)33)18-25(39)36-23-11-10-19-14-31(15-22(19)13-23)24-9-6-12-34-26(24)37-27(31)40/h4-13H,14-18H2,1-3H3,(H,36,39)(H4,32,33,35)(H,34,37,40)
• InChIKey: JLHNNVWWPUUIQC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide?

The IUPAC name of N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide (CID 142473424) is N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide.

What is the SMILES notation for N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide?

The canonical SMILES for N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide is CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN=C(N)N.

What is the InChIKey of N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide?

The InChIKey is JLHNNVWWPUUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-30(2,3)28(41)38(17-21-8-5-4-7-20(21)16-35-29(32)33)18-25(39)36-23-11-10-19-14-31(15-22(19)13-23)24-9-6-12-34-26(24)37-27(31)40/h4-13H,14-18H2,1-3H3,(H,36,39)(H4,32,33,35)(H,34,37,40).

What are the key properties of N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide?

N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide has a molecular weight of 553.67 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(diaminomethylideneamino)methyl]phenyl]methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide is sourced from PubChem (CID 142473424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).