[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate

C24H26N6O2 — CID 175793180

IUPAC[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate
SMILESCC(C)(C)C=CC(Cc1cc(-c2cnc3ccccc3c2)c2c(N)ncnn12)OC(N)=O
InChIInChI=1S/C24H26N6O2/c1-24(2,3)9-8-18(32-23(26)31)11-17-12-19(21-22(25)28-14-29-30(17)21)16-10-15-6-4-5-7-20(15)27-13-16/h4-10,12-14,18H,11H2,1-3H3,(H2,26,31)(H2,25,28,29)
InChIKeyUMXIWSKADOTAQS-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.14
Rot. Bonds5

About [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate

[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate (PubChem CID 175793180) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate
PubChem CID175793180
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate
SMILESCC(C)(C)C=CC(Cc1cc(-c2cnc3ccccc3c2)c2c(N)ncnn12)OC(N)=O
InChIInChI=1S/C24H26N6O2/c1-24(2,3)9-8-18(32-23(26)31)11-17-12-19(21-22(25)28-14-29-30(17)21)16-10-15-6-4-5-7-20(15)27-13-16/h4-10,12-14,18H,11H2,1-3H3,(H2,26,31)(H2,25,28,29)
InChIKeyUMXIWSKADOTAQS-UHFFFAOYSA-N
XLogP4.14
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate?
The IUPAC name of [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate (CID 175793180) is [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate.
What is the SMILES notation for [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate?
The canonical SMILES for [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate is CC(C)(C)C=CC(Cc1cc(-c2cnc3ccccc3c2)c2c(N)ncnn12)OC(N)=O.
What is the InChIKey of [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate?
The InChIKey is UMXIWSKADOTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-24(2,3)9-8-18(32-23(26)31)11-17-12-19(21-22(25)28-14-29-30(17)21)16-10-15-6-4-5-7-20(15)27-13-16/h4-10,12-14,18H,11H2,1-3H3,(H2,26,31)(H2,25,28,29).
What are the key properties of [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate?
[1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate has a molecular weight of 430.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-dimethylhex-3-en-2-yl] carbamate is sourced from PubChem (CID 175793180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).