[[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate

C31H29N7O8 — CID 89331831

About [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate

[[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate (PubChem CID 89331831) has the molecular formula C31H29N7O8 and a molecular weight of 627.61 g/mol. Its IUPAC name is [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

• Compound Name: [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
• PubChem CID: 89331831
• Molecular Formula: C31H29N7O8
• Molecular Weight: 627.61 g/mol
• Exact Mass: 627.21
• IUPAC Name: [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)Cc4ccc(O)cc4)c4ccon4)ccc3C)c2c1C
• InChI: InChI=1S/C31H29N7O8/c1-4-32-29(41)23-15-37-27(19(23)3)28(33-16-34-37)35-24-14-21(8-5-18(24)2)30(42)38(25-11-12-46-36-25)31(43)45-17-44-26(40)13-20-6-9-22(39)10-7-20/h5-12,14-16,39H,4,13,17H2,1-3H3,(H,32,41)(H,33,34,35)
• InChIKey: CFEROQBMGSZEHG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 190.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?

The IUPAC name of [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate (CID 89331831) is [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate.

What is the SMILES notation for [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?

The canonical SMILES for [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)Cc4ccc(O)cc4)c4ccon4)ccc3C)c2c1C.

What is the InChIKey of [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?

The InChIKey is CFEROQBMGSZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O8/c1-4-32-29(41)23-15-37-27(19(23)3)28(33-16-34-37)35-24-14-21(8-5-18(24)2)30(42)38(25-11-12-46-36-25)31(43)45-17-44-26(40)13-20-6-9-22(39)10-7-20/h5-12,14-16,39H,4,13,17H2,1-3H3,(H,32,41)(H,33,34,35).

What are the key properties of [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?

[[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 627.61 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 89331831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).