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

C29H29Cl2N5O3 — CID 5042254

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

2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 5042254) has the molecular formula C29H29Cl2N5O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 5042254
• Molecular Formula: C29H29Cl2N5O3
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.16
• IUPAC Name: 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1=O)NCCc1ccccn1
• InChI: InChI=1S/C29H29Cl2N5O3/c30-21-9-10-24(25(31)18-21)27(38)34-16-12-29(13-17-34)28(39)35(20-36(29)23-7-2-1-3-8-23)19-26(37)33-15-11-22-6-4-5-14-32-22/h1-10,14,18H,11-13,15-17,19-20H2,(H,33,37)
• InChIKey: UCPSANYOGPTSAG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 5042254) is 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1=O)NCCc1ccccn1.

What is the InChIKey of 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is UCPSANYOGPTSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3/c30-21-9-10-24(25(31)18-21)27(38)34-16-12-29(13-17-34)28(39)35(20-36(29)23-7-2-1-3-8-23)19-26(37)33-15-11-22-6-4-5-14-32-22/h1-10,14,18H,11-13,15-17,19-20H2,(H,33,37).

What are the key properties of 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 566.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 5042254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).