3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H26Cl2N6O3 — CID 164565886

About 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 164565886) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 164565886
• Molecular Formula: C26H26Cl2N6O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.14
• IUPAC Name: 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: [H]/N=C(/c1ccc(N2CC3(CCN(C)CC3)OC2=O)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H26Cl2N6O3/c1-33-8-6-26(7-9-33)15-34(25(35)37-26)23-5-2-16(11-32-23)24(30)18-10-17(3-4-22(18)29)36-14-19-20(27)12-31-13-21(19)28/h2-5,10-13,30H,6-9,14-15,29H2,1H3/b30-24-
• InChIKey: RAZIBQRAJIJUHC-KRUMMXJUSA-N
• XLogP: 4.78
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 164565886) is 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is [H]/N=C(/c1ccc(N2CC3(CCN(C)CC3)OC2=O)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is RAZIBQRAJIJUHC-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-33-8-6-26(7-9-33)15-34(25(35)37-26)23-5-2-16(11-32-23)24(30)18-10-17(3-4-22(18)29)36-14-19-20(27)12-31-13-21(19)28/h2-5,10-13,30H,6-9,14-15,29H2,1H3/b30-24-.

What are the key properties of 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 541.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 164565886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).