(1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid

C24H31N6O4+ — CID 142610679

About (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid

(1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 142610679) has the molecular formula C24H31N6O4+ and a molecular weight of 467.55 g/mol. Its IUPAC name is (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 142610679
• Molecular Formula: C24H31N6O4+
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.24
• IUPAC Name: (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(OC3CCC[C@H](C(=O)O)C3)c(C)[nH+]2)c1CNc1ncnc(C(C)C)n1
• InChI: InChI=1S/C24H30N6O4/c1-13(2)22-26-12-27-24(29-22)25-11-18-14(3)30-34-21(18)19-8-9-20(15(4)28-19)33-17-7-5-6-16(10-17)23(31)32/h8-9,12-13,16-17H,5-7,10-11H2,1-4H3,(H,31,32)(H,25,26,27,29)/p+1/t16-,17?/m0/s1
• InChIKey: OWODODOPNODKIJ-BHWOMJMDSA-O
• XLogP: 3.72
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid (CID 142610679) is (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(OC3CCC[C@H](C(=O)O)C3)c(C)[nH+]2)c1CNc1ncnc(C(C)C)n1.

What is the InChIKey of (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid?

The InChIKey is OWODODOPNODKIJ-BHWOMJMDSA-O. The full InChI is InChI=1S/C24H30N6O4/c1-13(2)22-26-12-27-24(29-22)25-11-18-14(3)30-34-21(18)19-8-9-20(15(4)28-19)33-17-7-5-6-16(10-17)23(31)32/h8-9,12-13,16-17H,5-7,10-11H2,1-4H3,(H,31,32)(H,25,26,27,29)/p+1/t16-,17?/m0/s1.

What are the key properties of (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid?

(1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 142610679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).