tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C30H34N6O3 — CID 69333964

IUPACtert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)35-14-12-21(13-15-35)25-17-24(26-27(31)33-19-34-36(25)26)22-10-7-11-23(16-22)28(37)32-18-20-8-5-4-6-9-20/h4-11,16-17,19,21H,12-15,18H2,1-3H3,(H,32,37)(H2,31,33,34)
InChIKeyWFXPQIZCRRFAHT-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 69333964) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID69333964
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Nametert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)35-14-12-21(13-15-35)25-17-24(26-27(31)33-19-34-36(25)26)22-10-7-11-23(16-22)28(37)32-18-20-8-5-4-6-9-20/h4-11,16-17,19,21H,12-15,18H2,1-3H3,(H,32,37)(H2,31,33,34)
InChIKeyWFXPQIZCRRFAHT-UHFFFAOYSA-N
XLogP5.02
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 69333964) is tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is WFXPQIZCRRFAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)35-14-12-21(13-15-35)25-17-24(26-27(31)33-19-34-36(25)26)22-10-7-11-23(16-22)28(37)32-18-20-8-5-4-6-9-20/h4-11,16-17,19,21H,12-15,18H2,1-3H3,(H,32,37)(H2,31,33,34).
What are the key properties of tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69333964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).