2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione

C30H26ClN3O5 — CID 3867564

About 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione

2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione (PubChem CID 3867564) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
• PubChem CID: 3867564
• Molecular Formula: C30H26ClN3O5
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(=O)c2ccccc2C4=O)C3)cc(Cl)n1
• InChI: InChI=1S/C30H26ClN3O5/c1-39-25-16-19(15-24(31)32-25)29(38)33-11-8-30(9-12-33)10-13-34(17-30)28(37)18-6-7-22-23(14-18)27(36)21-5-3-2-4-20(21)26(22)35/h2-7,14-16H,8-13,17H2,1H3
• InChIKey: KUTRRZUZNVNMQK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?

The IUPAC name of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione (CID 3867564) is 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione.

What is the SMILES notation for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?

The canonical SMILES for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(=O)c2ccccc2C4=O)C3)cc(Cl)n1.

What is the InChIKey of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?

The InChIKey is KUTRRZUZNVNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-39-25-16-19(15-24(31)32-25)29(38)33-11-8-30(9-12-33)10-13-34(17-30)28(37)18-6-7-22-23(14-18)27(36)21-5-3-2-4-20(21)26(22)35/h2-7,14-16H,8-13,17H2,1H3.

What are the key properties of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?

2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione has a molecular weight of 544.01 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione is sourced from PubChem (CID 3867564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).