2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

C29H30BrN5OS — CID 139434783

About 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (PubChem CID 139434783) has the molecular formula C29H30BrN5OS and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
• PubChem CID: 139434783
• Molecular Formula: C29H30BrN5OS
• Molecular Weight: 576.56 g/mol
• Exact Mass: 575.14
• IUPAC Name: 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
• SMILES: O=C(CSC1=NC2(CCN(C3CCCC3)CC2)N=C1c1ccc(Br)cc1)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C29H30BrN5OS/c30-22-11-9-20(10-12-22)27-28(34-29(33-27)13-15-35(16-14-29)24-6-2-3-7-24)37-19-26(36)32-23-17-21-5-1-4-8-25(21)31-18-23/h1,4-5,8-12,17-18,24H,2-3,6-7,13-16,19H2,(H,32,36)
• InChIKey: UOKBBXAGJKTVJR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The IUPAC name of 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (CID 139434783) is 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.

What is the SMILES notation for 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The canonical SMILES for 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is O=C(CSC1=NC2(CCN(C3CCCC3)CC2)N=C1c1ccc(Br)cc1)Nc1cnc2ccccc2c1.

What is the InChIKey of 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The InChIKey is UOKBBXAGJKTVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5OS/c30-22-11-9-20(10-12-22)27-28(34-29(33-27)13-15-35(16-14-29)24-6-2-3-7-24)37-19-26(36)32-23-17-21-5-1-4-8-25(21)31-18-23/h1,4-5,8-12,17-18,24H,2-3,6-7,13-16,19H2,(H,32,36).

What are the key properties of 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide has a molecular weight of 576.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 139434783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).