3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one

C27H29N5O4S — CID 135463124

About 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one

3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 135463124) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one
• PubChem CID: 135463124
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one
• SMILES: Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)c4cnn5c4[nH]c(=O)c4ccccc45)C3)CC2)c1
• InChI: InChI=1S/C27H29N5O4S/c1-18-7-8-19(2)23(15-18)37(35,36)31-13-10-27(11-14-31)9-12-30(17-27)26(34)21-16-28-32-22-6-4-3-5-20(22)25(33)29-24(21)32/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,33)
• InChIKey: UEMFBJFGVLRUMK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one?

The IUPAC name of 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one (CID 135463124) is 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one.

What is the SMILES notation for 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one?

The canonical SMILES for 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)c4cnn5c4[nH]c(=O)c4ccccc45)C3)CC2)c1.

What is the InChIKey of 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one?

The InChIKey is UEMFBJFGVLRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-18-7-8-19(2)23(15-18)37(35,36)31-13-10-27(11-14-31)9-12-30(17-27)26(34)21-16-28-32-22-6-4-3-5-20(22)25(33)29-24(21)32/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,33).

What are the key properties of 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one?

3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 519.63 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 135463124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).