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

C₃₈H₄₁N₉O₂ — CID 158727888

About 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 158727888) has the molecular formula C₃₈H₄₁N₉O₂ and a molecular weight of 655.81 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 158727888
• Molecular Formula: C₃₈H₄₁N₉O₂
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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(\c1cnc(C#N)c(C)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C38H41N9O2/c1-25-4-9-31(19-32(25)35(40)30-18-26(2)33(20-39)43-21-30)47-17-13-38(37(47)49)12-16-45(23-38)22-34(48)46-14-10-28(11-15-46)27-5-7-29(8-6-27)36(41)44-24-42-3/h4-10,18-19,21,24,40H,11-17,22-23H2,1-3H3,(H2,41,42,44)/b40-35+/t38-/m0/s1
• InChIKey: IKSUJESJRLAUSI-YZXOKSCYSA-N
• XLogP: 4.09
• TPSA: 155.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 158727888) is 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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(\c1cnc(C#N)c(C)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C.

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

The InChIKey is IKSUJESJRLAUSI-YZXOKSCYSA-N. The full InChI is InChI=1S/C38H41N9O2/c1-25-4-9-31(19-32(25)35(40)30-18-26(2)33(20-39)43-21-30)47-17-13-38(37(47)49)12-16-45(23-38)22-34(48)46-14-10-28(11-15-46)27-5-7-29(8-6-27)36(41)44-24-42-3/h4-10,18-19,21,24,40H,11-17,22-23H2,1-3H3,(H2,41,42,44)/b40-35+/t38-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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 655.81 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[3-(6-cyano-5-methylpyridine-3-carboximidoyl)-4-methylphenyl]-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 158727888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158727888 — identifiers, structure, computed properties (public domain)

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