2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide

C27H32Cl2N4O3 — CID 4199118

IUPAC2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
SMILESCCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O
InChIInChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(23-7-5-4-6-8-23)27(26(32)36)9-11-31(12-10-27)25(35)20-13-21(28)15-22(29)14-20/h4-8,13-15,19H,3,9-12,16-18H2,1-2H3,(H,30,34)
InChIKeyDCPDELJVGJYALN-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.44
Rot. Bonds7

About 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide

2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (PubChem CID 4199118) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
PubChem CID4199118
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC Name2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
SMILESCCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O
InChIInChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(23-7-5-4-6-8-23)27(26(32)36)9-11-31(12-10-27)25(35)20-13-21(28)15-22(29)14-20/h4-8,13-15,19H,3,9-12,16-18H2,1-2H3,(H,30,34)
InChIKeyDCPDELJVGJYALN-UHFFFAOYSA-N
XLogP4.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?
The IUPAC name of 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (CID 4199118) is 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.
What is the SMILES notation for 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?
The canonical SMILES for 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O.
What is the InChIKey of 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?
The InChIKey is DCPDELJVGJYALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(23-7-5-4-6-8-23)27(26(32)36)9-11-31(12-10-27)25(35)20-13-21(28)15-22(29)14-20/h4-8,13-15,19H,3,9-12,16-18H2,1-2H3,(H,30,34).
What are the key properties of 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?
2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide has a molecular weight of 531.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 4199118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).