[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate

C27H31N7O7 — CID 143537424

IUPAC[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate
SMILESCCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)C3(C)CC3NC=O)c3cc(C(N)=O)ccc3C)c2c1C
InChIInChI=1S/C27H31N7O7/c1-5-8-29-24(37)18-11-33-21(16(18)3)23(30-12-32-33)34(19-9-17(22(28)36)7-6-15(19)2)26(39)41-14-40-25(38)27(4)10-20(27)31-13-35/h6-7,9,11-13,20H,5,8,10,14H2,1-4H3,(H2,28,36)(H,29,37)(H,31,35)
InChIKeyPCOFGGDYZPBTSG-UHFFFAOYSA-N
MW565.59 g/mol
LogP1.88
Rot. Bonds11

About [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate

[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate (PubChem CID 143537424) has the molecular formula C27H31N7O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate
PubChem CID143537424
Molecular FormulaC27H31N7O7
Molecular Weight565.59 g/mol
Exact Mass565.23
IUPAC Name[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate
SMILESCCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)C3(C)CC3NC=O)c3cc(C(N)=O)ccc3C)c2c1C
InChIInChI=1S/C27H31N7O7/c1-5-8-29-24(37)18-11-33-21(16(18)3)23(30-12-32-33)34(19-9-17(22(28)36)7-6-15(19)2)26(39)41-14-40-25(38)27(4)10-20(27)31-13-35/h6-7,9,11-13,20H,5,8,10,14H2,1-4H3,(H2,28,36)(H,29,37)(H,31,35)
InChIKeyPCOFGGDYZPBTSG-UHFFFAOYSA-N
XLogP1.88
TPSA187.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate (CID 143537424) is [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate is CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)C3(C)CC3NC=O)c3cc(C(N)=O)ccc3C)c2c1C.
What is the InChIKey of [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate?
The InChIKey is PCOFGGDYZPBTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O7/c1-5-8-29-24(37)18-11-33-21(16(18)3)23(30-12-32-33)34(19-9-17(22(28)36)7-6-15(19)2)26(39)41-14-40-25(38)27(4)10-20(27)31-13-35/h6-7,9,11-13,20H,5,8,10,14H2,1-4H3,(H2,28,36)(H,29,37)(H,31,35).
What are the key properties of [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate?
[(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate has a molecular weight of 565.59 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-carbamoyl-2-methylphenyl)-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamido-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 143537424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).