4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H41N9O2 — CID 158629011

About 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 158629011) has the molecular formula C36H41N9O2 and a molecular weight of 631.79 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 158629011
• Molecular Formula: C36H41N9O2
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.34
• IUPAC Name: 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1cnccc1C)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C36H41N9O2/c1-24-9-14-41-20-30(24)33(38)29-19-28(7-8-31(29)37)45-18-13-36(35(45)47)12-17-43(22-36)21-32(46)44-15-10-26(11-16-44)25-3-5-27(6-4-25)34(39)42-23-40-2/h3-10,14,19-20,23,38H,11-13,15-18,21-22,37H2,1-2H3,(H2,39,40,42)/b38-33-/t36-/m0/s1
• InChIKey: SJZBVIABIQGWKT-WGYBNUAJSA-N
• XLogP: 3.50
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 158629011) is 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The canonical SMILES for 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1cnccc1C)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is SJZBVIABIQGWKT-WGYBNUAJSA-N. The full InChI is InChI=1S/C36H41N9O2/c1-24-9-14-41-20-30(24)33(38)29-19-28(7-8-31(29)37)45-18-13-36(35(45)47)12-17-43(22-36)21-32(46)44-15-10-26(11-16-44)25-3-5-27(6-4-25)34(39)42-23-40-2/h3-10,14,19-20,23,38H,11-13,15-18,21-22,37H2,1-2H3,(H2,39,40,42)/b38-33-/t36-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 631.79 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 158629011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).