butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

C28H34N6O2 — CID 155705411

IUPACbutyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc2ccc(CC[C@]3(C)CCC(c4ccc5c(N)ncnn45)C3)cc2n1
InChIInChI=1S/C28H34N6O2/c1-3-4-15-36-27(35)33-25-10-7-20-6-5-19(16-22(20)32-25)11-13-28(2)14-12-21(17-28)23-8-9-24-26(29)30-18-31-34(23)24/h5-10,16,18,21H,3-4,11-15,17H2,1-2H3,(H2,29,30,31)(H,32,33,35)/t21?,28-/m1/s1
InChIKeyKNXOOAQZUKOWFS-ZSTWXAJCSA-N
MW486.62 g/mol
LogP6.11
Rot. Bonds8

About butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (PubChem CID 155705411) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
PubChem CID155705411
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Namebutyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc2ccc(CC[C@]3(C)CCC(c4ccc5c(N)ncnn45)C3)cc2n1
InChIInChI=1S/C28H34N6O2/c1-3-4-15-36-27(35)33-25-10-7-20-6-5-19(16-22(20)32-25)11-13-28(2)14-12-21(17-28)23-8-9-24-26(29)30-18-31-34(23)24/h5-10,16,18,21H,3-4,11-15,17H2,1-2H3,(H2,29,30,31)(H,32,33,35)/t21?,28-/m1/s1
InChIKeyKNXOOAQZUKOWFS-ZSTWXAJCSA-N
XLogP6.11
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The IUPAC name of butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (CID 155705411) is butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.
What is the SMILES notation for butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The canonical SMILES for butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is CCCCOC(=O)Nc1ccc2ccc(CC[C@]3(C)CCC(c4ccc5c(N)ncnn45)C3)cc2n1.
What is the InChIKey of butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The InChIKey is KNXOOAQZUKOWFS-ZSTWXAJCSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-3-4-15-36-27(35)33-25-10-7-20-6-5-19(16-22(20)32-25)11-13-28(2)14-12-21(17-28)23-8-9-24-26(29)30-18-31-34(23)24/h5-10,16,18,21H,3-4,11-15,17H2,1-2H3,(H2,29,30,31)(H,32,33,35)/t21?,28-/m1/s1.
What are the key properties of butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[7-[2-[(1S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is sourced from PubChem (CID 155705411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).