[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C18H22N4O2 — CID 943166

IUPAC[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCn1c(N)c(C(=O)O[C@@H](C)CC)c2nc3ccccc3nc21
InChIInChI=1S/C18H22N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h6-9,11H,4-5,10,19H2,1-3H3/t11-/m0/s1
InChIKeyUDMOFTKSHMXNDJ-NSHDSACASA-N
MW326.40 g/mol
LogP3.53
Rot. Bonds5

About [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 943166) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID943166
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCn1c(N)c(C(=O)O[C@@H](C)CC)c2nc3ccccc3nc21
InChIInChI=1S/C18H22N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h6-9,11H,4-5,10,19H2,1-3H3/t11-/m0/s1
InChIKeyUDMOFTKSHMXNDJ-NSHDSACASA-N
XLogP3.53
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2008652
[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944403
[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7523573
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 661540
[(2R)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852222
[(2S)-butan-2-yl] 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2009033
[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852223
butan-2-yl 2-amino-1-(3-ethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4233482
[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40517555
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 943166) is [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCn1c(N)c(C(=O)O[C@@H](C)CC)c2nc3ccccc3nc21.
What is the InChIKey of [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is UDMOFTKSHMXNDJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h6-9,11H,4-5,10,19H2,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 943166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).