2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide

C28H29Cl2N5O6 — CID 170612726

About 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide

2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide (PubChem CID 170612726) has the molecular formula C28H29Cl2N5O6 and a molecular weight of 602.48 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide
• PubChem CID: 170612726
• Molecular Formula: C28H29Cl2N5O6
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.15
• IUPAC Name: 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide
• SMILES: CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(CCNc4c(O)c(=O)c4=O)C3)C2)c1
• InChI: InChI=1S/C28H29Cl2N5O6/c1-2-20(41-26-19(30)9-18(29)11-33-26)25(39)32-10-16-4-3-5-17(8-16)27(40)35-14-28(15-35)12-34(13-28)7-6-31-21-22(36)24(38)23(21)37/h3-5,8-9,11,20,31,36H,2,6-7,10,12-15H2,1H3,(H,32,39)
• InChIKey: WSKRDUAIPVZSAF-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide?

The IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide (CID 170612726) is 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide.

What is the SMILES notation for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide?

The canonical SMILES for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(CCNc4c(O)c(=O)c4=O)C3)C2)c1.

What is the InChIKey of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide?

The InChIKey is WSKRDUAIPVZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O6/c1-2-20(41-26-19(30)9-18(29)11-33-26)25(39)32-10-16-4-3-5-17(8-16)27(40)35-14-28(15-35)12-34(13-28)7-6-31-21-22(36)24(38)23(21)37/h3-5,8-9,11,20,31,36H,2,6-7,10,12-15H2,1H3,(H,32,39).

What are the key properties of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide?

2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide has a molecular weight of 602.48 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide is sourced from PubChem (CID 170612726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).