ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C28H30Cl2N6O3 — CID 164565870

About ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 164565870) has the molecular formula C28H30Cl2N6O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 164565870
• Molecular Formula: C28H30Cl2N6O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.18
• IUPAC Name: ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: [H]/N=C(/c1ccc(N2CC3(CCN(C(=O)OCC)CC3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C28H30Cl2N6O3/c1-2-38-27(37)35-9-7-28(8-10-35)16-36(17-28)25-6-3-18(12-34-25)26(32)20-11-19(4-5-24(20)31)39-15-21-22(29)13-33-14-23(21)30/h3-6,11-14,32H,2,7-10,15-17,31H2,1H3/b32-26-
• InChIKey: RVXHYKIJMHBMPH-FSRJSHLRSA-N
• XLogP: 5.42
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	5.42
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 ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 164565870) is ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is [H]/N=C(/c1ccc(N2CC3(CCN(C(=O)OCC)CC3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is RVXHYKIJMHBMPH-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H30Cl2N6O3/c1-2-38-27(37)35-9-7-28(8-10-35)16-36(17-28)25-6-3-18(12-34-25)26(32)20-11-19(4-5-24(20)31)39-15-21-22(29)13-33-14-23(21)30/h3-6,11-14,32H,2,7-10,15-17,31H2,1H3/b32-26-.

What are the key properties of ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 569.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 164565870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).