(2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone

C25H32ClN3O5S — CID 5005682

About (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone

(2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 5005682) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 5005682
• Molecular Formula: C25H32ClN3O5S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.18
• IUPAC Name: (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2c(C)cc(OC)c(C)c2C)C3)cc(Cl)n1
• InChI: InChI=1S/C25H32ClN3O5S/c1-16-12-20(33-4)17(2)18(3)23(16)35(31,32)29-11-8-25(15-29)6-9-28(10-7-25)24(30)19-13-21(26)27-22(14-19)34-5/h12-14H,6-11,15H2,1-5H3
• InChIKey: HHPSIRZTOKBLTG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 5005682) is (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone is COc1cc(C(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2c(C)cc(OC)c(C)c2C)C3)cc(Cl)n1.

What is the InChIKey of (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The InChIKey is HHPSIRZTOKBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c1-16-12-20(33-4)17(2)18(3)23(16)35(31,32)29-11-8-25(15-29)6-9-28(10-7-25)24(30)19-13-21(26)27-22(14-19)34-5/h12-14H,6-11,15H2,1-5H3.

What are the key properties of (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

(2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 522.07 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-methoxy-4-pyridinyl)-[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 5005682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).