(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide

C27H30N4O6 — CID 125430613

About (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide (PubChem CID 125430613) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
• PubChem CID: 125430613
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
• SMILES: COc1cc([C@H](CC(=O)NCCCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O
• InChI: InChI=1S/C27H30N4O6/c1-17-14-21(33)26(35)27(37-17)19(18-10-11-20(32)22(15-18)36-2)16-25(34)28-12-6-3-4-8-23-29-30-24-9-5-7-13-31(23)24/h5,7,9-11,13-15,19,32,35H,3-4,6,8,12,16H2,1-2H3,(H,28,34)/t19-/m0/s1
• InChIKey: SJJSHGQUIGTHKY-IBGZPJMESA-N
• XLogP: 3.46
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide?

The IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide (CID 125430613) is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide.

What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide?

The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide is COc1cc([C@H](CC(=O)NCCCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O.

What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide?

The InChIKey is SJJSHGQUIGTHKY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N4O6/c1-17-14-21(33)26(35)27(37-17)19(18-10-11-20(32)22(15-18)36-2)16-25(34)28-12-6-3-4-8-23-29-30-24-9-5-7-13-31(23)24/h5,7,9-11,13-15,19,32,35H,3-4,6,8,12,16H2,1-2H3,(H,28,34)/t19-/m0/s1.

What are the key properties of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide?

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide has a molecular weight of 506.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide is sourced from PubChem (CID 125430613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).