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

C37H41N11O2 — CID 154968133

About 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154968133) has the molecular formula C37H41N11O2 and a molecular weight of 671.81 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 154968133
• Molecular Formula: C37H41N11O2
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.34
• IUPAC Name: 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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(\c1ccc2n[nH]c(C)c2c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C37H41N11O2/c1-23-28-19-27(7-9-30(28)45-44-23)33(39)34-29(38)8-10-31(43-34)48-18-14-37(36(48)50)13-17-46(21-37)20-32(49)47-15-11-25(12-16-47)24-3-5-26(6-4-24)35(40)42-22-41-2/h3-11,19,22,39H,12-18,20-21,38H2,1-2H3,(H,44,45)(H2,40,41,42)/b39-33+/t37-/m0/s1
• InChIKey: ZGMZGAJLIRBBSK-PDLIPREDSA-N
• XLogP: 3.37
• TPSA: 186.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154968133) is 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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(\c1ccc2n[nH]c(C)c2c1)c1nc(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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is ZGMZGAJLIRBBSK-PDLIPREDSA-N. The full InChI is InChI=1S/C37H41N11O2/c1-23-28-19-27(7-9-30(28)45-44-23)33(39)34-29(38)8-10-31(43-34)48-18-14-37(36(48)50)13-17-46(21-37)20-32(49)47-15-11-25(12-16-47)24-3-5-26(6-4-24)35(40)42-22-41-2/h3-11,19,22,39H,12-18,20-21,38H2,1-2H3,(H,44,45)(H2,40,41,42)/b39-33+/t37-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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 671.81 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-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 154968133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).