8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H25N3O4S — CID 170502619

IUPAC8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCSc1ncccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)CC1C(=O)O
InChIInChI=1S/C20H25N3O4S/c1-28-16-14(3-2-8-21-16)18(25)23-12-20(11-15(23)19(26)27)6-9-22(10-7-20)17(24)13-4-5-13/h2-3,8,13,15H,4-7,9-12H2,1H3,(H,26,27)
InChIKeyKLXYSGYWLDMAPX-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.12
Rot. Bonds4

About 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 170502619) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID170502619
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCSc1ncccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)CC1C(=O)O
InChIInChI=1S/C20H25N3O4S/c1-28-16-14(3-2-8-21-16)18(25)23-12-20(11-15(23)19(26)27)6-9-22(10-7-20)17(24)13-4-5-13/h2-3,8,13,15H,4-7,9-12H2,1H3,(H,26,27)
InChIKeyKLXYSGYWLDMAPX-UHFFFAOYSA-N
XLogP2.12
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 170502619) is 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CSc1ncccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)CC1C(=O)O.
What is the InChIKey of 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KLXYSGYWLDMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-28-16-14(3-2-8-21-16)18(25)23-12-20(11-15(23)19(26)27)6-9-22(10-7-20)17(24)13-4-5-13/h2-3,8,13,15H,4-7,9-12H2,1H3,(H,26,27).
What are the key properties of 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 170502619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).