[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate

C31H32N6O7 — CID 89162745

IUPAC[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(C(=O)OCOC(=O)Cc4ccc(O)cc4)C4CC4)c(C)c23)c1
InChIInChI=1S/C31H32N6O7/c1-4-32-29(40)21-8-5-18(2)25(14-21)35-28-27-19(3)24(15-36(27)34-16-33-28)30(41)37(22-9-10-22)31(42)44-17-43-26(39)13-20-6-11-23(38)12-7-20/h5-8,11-12,14-16,22,38H,4,9-10,13,17H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyOKZAMCWRZMTBIZ-UHFFFAOYSA-N
MW600.63 g/mol
LogP4.03
Rot. Bonds10

About [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate

[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate (PubChem CID 89162745) has the molecular formula C31H32N6O7 and a molecular weight of 600.63 g/mol. Its IUPAC name is [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
PubChem CID89162745
Molecular FormulaC31H32N6O7
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(C(=O)OCOC(=O)Cc4ccc(O)cc4)C4CC4)c(C)c23)c1
InChIInChI=1S/C31H32N6O7/c1-4-32-29(40)21-8-5-18(2)25(14-21)35-28-27-19(3)24(15-36(27)34-16-33-28)30(41)37(22-9-10-22)31(42)44-17-43-26(39)13-20-6-11-23(38)12-7-20/h5-8,11-12,14-16,22,38H,4,9-10,13,17H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyOKZAMCWRZMTBIZ-UHFFFAOYSA-N
XLogP4.03
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate (CID 89162745) is [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate is CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(C(=O)OCOC(=O)Cc4ccc(O)cc4)C4CC4)c(C)c23)c1.
What is the InChIKey of [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is OKZAMCWRZMTBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O7/c1-4-32-29(40)21-8-5-18(2)25(14-21)35-28-27-19(3)24(15-36(27)34-16-33-28)30(41)37(22-9-10-22)31(42)44-17-43-26(39)13-20-6-11-23(38)12-7-20/h5-8,11-12,14-16,22,38H,4,9-10,13,17H2,1-3H3,(H,32,40)(H,33,34,35).
What are the key properties of [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate?
[cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 600.63 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 89162745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).