[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate

C29H32N6O7 — CID 89173668

IUPAC[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate
SMILESCc1ccc(C(=O)CC2CC2)cc1N(C(=O)OCOC(=O)C(C)NC=O)c1ncnn2cc(C(=O)NC3CC3)c(C)c12
InChIInChI=1S/C29H32N6O7/c1-16-4-7-20(24(37)10-19-5-6-19)11-23(16)35(29(40)42-15-41-28(39)18(3)31-14-36)26-25-17(2)22(12-34(25)32-13-30-26)27(38)33-21-8-9-21/h4,7,11-14,18-19,21H,5-6,8-10,15H2,1-3H3,(H,31,36)(H,33,38)
InChIKeyGLNAPWTYQIWNMM-UHFFFAOYSA-N
MW576.61 g/mol
LogP3.13
Rot. Bonds12

About [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate

[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate (PubChem CID 89173668) has the molecular formula C29H32N6O7 and a molecular weight of 576.61 g/mol. Its IUPAC name is [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate.

Molecular Properties

Compound Name[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate
PubChem CID89173668
Molecular FormulaC29H32N6O7
Molecular Weight576.61 g/mol
Exact Mass576.23
IUPAC Name[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate
SMILESCc1ccc(C(=O)CC2CC2)cc1N(C(=O)OCOC(=O)C(C)NC=O)c1ncnn2cc(C(=O)NC3CC3)c(C)c12
InChIInChI=1S/C29H32N6O7/c1-16-4-7-20(24(37)10-19-5-6-19)11-23(16)35(29(40)42-15-41-28(39)18(3)31-14-36)26-25-17(2)22(12-34(25)32-13-30-26)27(38)33-21-8-9-21/h4,7,11-14,18-19,21H,5-6,8-10,15H2,1-3H3,(H,31,36)(H,33,38)
InChIKeyGLNAPWTYQIWNMM-UHFFFAOYSA-N
XLogP3.13
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate?
The IUPAC name of [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate (CID 89173668) is [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate.
What is the SMILES notation for [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate?
The canonical SMILES for [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate is Cc1ccc(C(=O)CC2CC2)cc1N(C(=O)OCOC(=O)C(C)NC=O)c1ncnn2cc(C(=O)NC3CC3)c(C)c12.
What is the InChIKey of [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate?
The InChIKey is GLNAPWTYQIWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O7/c1-16-4-7-20(24(37)10-19-5-6-19)11-23(16)35(29(40)42-15-41-28(39)18(3)31-14-36)26-25-17(2)22(12-34(25)32-13-30-26)27(38)33-21-8-9-21/h4,7,11-14,18-19,21H,5-6,8-10,15H2,1-3H3,(H,31,36)(H,33,38).
What are the key properties of [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate?
[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate has a molecular weight of 576.61 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate is sourced from PubChem (CID 89173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).