3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C28H27Cl2N5O3 — CID 4296396

About 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 4296396) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 4296396
• Molecular Formula: C28H27Cl2N5O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H27Cl2N5O3/c29-20-6-4-8-22(16-20)31-25(36)18-34-19-35(24-10-2-1-3-11-24)28(26(34)37)12-14-33(15-13-28)27(38)32-23-9-5-7-21(30)17-23/h1-11,16-17H,12-15,18-19H2,(H,31,36)(H,32,38)
• InChIKey: YGKNSRYPUCZHPN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 4296396) is 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is YGKNSRYPUCZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c29-20-6-4-8-22(16-20)31-25(36)18-34-19-35(24-10-2-1-3-11-24)28(26(34)37)12-14-33(15-13-28)27(38)32-23-9-5-7-21(30)17-23/h1-11,16-17H,12-15,18-19H2,(H,31,36)(H,32,38).

What are the key properties of 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 552.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4296396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).