methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate

C17H20ClN3O4 — CID 71567883

IUPACmethyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2c(Cl)nc(NCc3ccc(C)o3)c(=O)n21
InChIInChI=1S/C17H20ClN3O4/c1-9-5-6-10(25-9)8-19-14-15(22)21-11(16(23)24-4)7-17(2,3)12(21)13(18)20-14/h5-6,11H,7-8H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyQSKSYTOJFZKEDY-NSHDSACASA-N
MW365.82 g/mol
LogP2.81
Rot. Bonds4

About methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate

methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 71567883) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID71567883
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namemethyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2c(Cl)nc(NCc3ccc(C)o3)c(=O)n21
InChIInChI=1S/C17H20ClN3O4/c1-9-5-6-10(25-9)8-19-14-15(22)21-11(16(23)24-4)7-17(2,3)12(21)13(18)20-14/h5-6,11H,7-8H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyQSKSYTOJFZKEDY-NSHDSACASA-N
XLogP2.81
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate (CID 71567883) is methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate is COC(=O)[C@@H]1CC(C)(C)c2c(Cl)nc(NCc3ccc(C)o3)c(=O)n21.
What is the InChIKey of methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is QSKSYTOJFZKEDY-NSHDSACASA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-9-5-6-10(25-9)8-19-14-15(22)21-11(16(23)24-4)7-17(2,3)12(21)13(18)20-14/h5-6,11H,7-8H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 71567883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).