(4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H25N3O4 — CID 97191361

About (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97191361) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• PubChem CID: 97191361
• Molecular Formula: C18H25N3O4
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.18
• IUPAC Name: (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• SMILES: Cc1c[nH]c(CN2CCC3(CC2)[C@@H](C(=O)O)CC(=O)N3C)c(C)c1=O
• InChI: InChI=1S/C18H25N3O4/c1-11-9-19-14(12(2)16(11)23)10-21-6-4-18(5-7-21)13(17(24)25)8-15(22)20(18)3/h9,13H,4-8,10H2,1-3H3,(H,19,23)(H,24,25)/t13-/m1/s1
• InChIKey: PRTHLILQVRMGJI-CYBMUJFWSA-N
• XLogP: 0.89
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The IUPAC name of (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97191361) is (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

What is the SMILES notation for (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The canonical SMILES for (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1c[nH]c(CN2CCC3(CC2)[C@@H](C(=O)O)CC(=O)N3C)c(C)c1=O.

What is the InChIKey of (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The InChIKey is PRTHLILQVRMGJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11-9-19-14(12(2)16(11)23)10-21-6-4-18(5-7-21)13(17(24)25)8-15(22)20(18)3/h9,13H,4-8,10H2,1-3H3,(H,19,23)(H,24,25)/t13-/m1/s1.

What are the key properties of (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

(4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97191361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).