N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide

C24H30N4O6 — CID 167257733

About N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide

N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide (PubChem CID 167257733) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide
• PubChem CID: 167257733
• Molecular Formula: C24H30N4O6
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide
• SMILES: CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](COC(O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C24H30N4O6/c1-3-7-19(29)27-23-16-10-11-18(28(16)26-14-25-23)24(2)22(32)21(31)17(34-24)13-33-20(30)12-15-8-5-4-6-9-15/h4-6,8-11,14,17,20-22,30-32H,3,7,12-13H2,1-2H3,(H,25,26,27,29)/t17-,20?,21-,22-,24+/m1/s1
• InChIKey: LRMVKTGUFBZTRL-XDUQUGOGSA-N
• XLogP: 1.38
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide?

The IUPAC name of N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide (CID 167257733) is N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide.

What is the SMILES notation for N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide?

The canonical SMILES for N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide is CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](COC(O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide?

The InChIKey is LRMVKTGUFBZTRL-XDUQUGOGSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-3-7-19(29)27-23-16-10-11-18(28(16)26-14-25-23)24(2)22(32)21(31)17(34-24)13-33-20(30)12-15-8-5-4-6-9-15/h4-6,8-11,14,17,20-22,30-32H,3,7,12-13H2,1-2H3,(H,25,26,27,29)/t17-,20?,21-,22-,24+/m1/s1.

What are the key properties of N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide?

N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide has a molecular weight of 470.53 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide is sourced from PubChem (CID 167257733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).