tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate

C25H33ClN4O5 — CID 144558052

IUPACtert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate
SMILESCC[C@@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)C(=O)OC(C)(C)C)OCCOC
InChIInChI=1S/C25H33ClN4O5/c1-6-19(34-15-14-33-5)16-28(24(32)35-25(2,3)4)17-21-27-29-13-12-20(26)22(29)23(31)30(21)18-10-8-7-9-11-18/h7-13,19H,6,14-17H2,1-5H3/t19-/m0/s1
InChIKeySOGAFRMQDCUABI-IBGZPJMESA-N
MW505.02 g/mol
LogP4.32
Rot. Bonds10

About tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate

tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate (PubChem CID 144558052) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate
PubChem CID144558052
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Nametert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate
SMILESCC[C@@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)C(=O)OC(C)(C)C)OCCOC
InChIInChI=1S/C25H33ClN4O5/c1-6-19(34-15-14-33-5)16-28(24(32)35-25(2,3)4)17-21-27-29-13-12-20(26)22(29)23(31)30(21)18-10-8-7-9-11-18/h7-13,19H,6,14-17H2,1-5H3/t19-/m0/s1
InChIKeySOGAFRMQDCUABI-IBGZPJMESA-N
XLogP4.32
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-ethyl-N-[(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]carbamate
CID 123696790
2-[[(2-amino-8-chloropyrazolo[1,5-a][1,3,5]triazin-4-yl)-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557996
5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145128508
2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557890
2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 152933290
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557947
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate
CID 165465585
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate (CID 144558052) is tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate is CC[C@@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)C(=O)OC(C)(C)C)OCCOC.
What is the InChIKey of tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate?
The InChIKey is SOGAFRMQDCUABI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-6-19(34-15-14-33-5)16-28(24(32)35-25(2,3)4)17-21-27-29-13-12-20(26)22(29)23(31)30(21)18-10-8-7-9-11-18/h7-13,19H,6,14-17H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate?
tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate has a molecular weight of 505.02 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]-N-[(2S)-2-(2-methoxyethoxy)butyl]carbamate is sourced from PubChem (CID 144558052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).