[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C27H30N4O4 — CID 41084912

IUPAC[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H](C)CC)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C27H30N4O4/c1-4-6-15-34-26(32)18-11-13-19(14-12-18)31-24(28)22(27(33)35-16-17(3)5-2)23-25(31)30-21-10-8-7-9-20(21)29-23/h7-14,17H,4-6,15-16,28H2,1-3H3/t17-/m1/s1
InChIKeyPZOHBTDICIEGAD-QGZVFWFLSA-N
MW474.56 g/mol
LogP5.32
Rot. Bonds9

About [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 41084912) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID41084912
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H](C)CC)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C27H30N4O4/c1-4-6-15-34-26(32)18-11-13-19(14-12-18)31-24(28)22(27(33)35-16-17(3)5-2)23-25(31)30-21-10-8-7-9-20(21)29-23/h7-14,17H,4-6,15-16,28H2,1-3H3/t17-/m1/s1
InChIKeyPZOHBTDICIEGAD-QGZVFWFLSA-N
XLogP5.32
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3796161
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
propyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2005816
2-methylbutyl 2-amino-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798420
2-methylbutyl 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3793532
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
CID 3796765
[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852206
[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084902
[(2R)-2-methylbutyl] 2-amino-1-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7472331

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 41084912) is [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H](C)CC)c3nc4ccccc4nc32)cc1.
What is the InChIKey of [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is PZOHBTDICIEGAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-6-15-34-26(32)18-11-13-19(14-12-18)31-24(28)22(27(33)35-16-17(3)5-2)23-25(31)30-21-10-8-7-9-20(21)29-23/h7-14,17H,4-6,15-16,28H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 41084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).