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

C34H42N8O3 — CID 147465039

About 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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-(oxolane-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 147465039) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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-(oxolane-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: 147465039
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)C1CCOC1
• InChI: InChI=1S/C34H42N8O3/c1-38-22-39-32(37)25-4-2-23(3-5-25)24-8-13-41(14-9-24)30(43)19-40-15-11-34(21-40)12-16-42(33(34)44)27-6-7-29(35)28(18-27)31(36)26-10-17-45-20-26/h2-8,18,22,26,36H,9-17,19-21,35H2,1H3,(H2,37,38,39)/b36-31+/t26?,34-/m0/s1
• InChIKey: FAQUDHVHHLAENY-IHGBQDQLSA-N
• XLogP: 2.78
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	2.78
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-(oxolane-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-(oxolane-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 147465039) is 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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-(oxolane-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-(oxolane-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(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)C1CCOC1.

What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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 FAQUDHVHHLAENY-IHGBQDQLSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-38-22-39-32(37)25-4-2-23(3-5-25)24-8-13-41(14-9-24)30(43)19-40-15-11-34(21-40)12-16-42(33(34)44)27-6-7-29(35)28(18-27)31(36)26-10-17-45-20-26/h2-8,18,22,26,36H,9-17,19-21,35H2,1H3,(H2,37,38,39)/b36-31+/t26?,34-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-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-(oxolane-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 610.76 g/mol, XLogP of 2.78, 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-(oxolane-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 147465039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).