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

C37H39N9O2 — CID 159884142

About 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-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 159884142) has the molecular formula C37H39N9O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-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: 159884142
• Molecular Formula: C37H39N9O2
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.32
• IUPAC Name: 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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(\c1ccc(C#C)cn1)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/C37H39N9O2/c1-3-25-4-11-32(42-21-25)34(39)30-20-29(9-10-31(30)38)46-19-15-37(36(46)48)14-18-44(23-37)22-33(47)45-16-12-27(13-17-45)26-5-7-28(8-6-26)35(40)43-24-41-2/h1,4-12,20-21,24,39H,13-19,22-23,38H2,2H3,(H2,40,41,43)/b39-34-/t37-/m0/s1
• InChIKey: YOPZNZNPCPCNCF-AIGKGFCKSA-N
• XLogP: 3.17
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	3.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 159884142) is 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-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(\c1ccc(C#C)cn1)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-(5-ethynylpyridine-2-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 YOPZNZNPCPCNCF-AIGKGFCKSA-N. The full InChI is InChI=1S/C37H39N9O2/c1-3-25-4-11-32(42-21-25)34(39)30-20-29(9-10-31(30)38)46-19-15-37(36(46)48)14-18-44(23-37)22-33(47)45-16-12-27(13-17-45)26-5-7-28(8-6-26)35(40)43-24-41-2/h1,4-12,20-21,24,39H,13-19,22-23,38H2,2H3,(H2,40,41,43)/b39-34-/t37-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-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-(5-ethynylpyridine-2-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 641.78 g/mol, XLogP of 3.17, 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-(5-ethynylpyridine-2-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 159884142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).