methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate

C20H18N2O5 — CID 101468931

IUPACmethyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N2[C@@H]1c1ccco1
InChIInChI=1S/C20H18N2O5/c1-26-20(25)14-10-15-19(24)21(11-13-6-3-2-4-7-13)12-17(23)22(15)18(14)16-8-5-9-27-16/h2-10,15,18H,11-12H2,1H3/t15-,18+/m1/s1
InChIKeyKSLBFEVWLJWNFW-QAPCUYQASA-N
MW366.37 g/mol
LogP1.67
Rot. Bonds4

About methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 101468931) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID101468931
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N2[C@@H]1c1ccco1
InChIInChI=1S/C20H18N2O5/c1-26-20(25)14-10-15-19(24)21(11-13-6-3-2-4-7-13)12-17(23)22(15)18(14)16-8-5-9-27-16/h2-10,15,18H,11-12H2,1H3/t15-,18+/m1/s1
InChIKeyKSLBFEVWLJWNFW-QAPCUYQASA-N
XLogP1.67
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate (CID 101468931) is methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)C1=C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N2[C@@H]1c1ccco1.
What is the InChIKey of methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is KSLBFEVWLJWNFW-QAPCUYQASA-N. The full InChI is InChI=1S/C20H18N2O5/c1-26-20(25)14-10-15-19(24)21(11-13-6-3-2-4-7-13)12-17(23)22(15)18(14)16-8-5-9-27-16/h2-10,15,18H,11-12H2,1H3/t15-,18+/m1/s1.
What are the key properties of methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8aR)-2-benzyl-6-(furan-2-yl)-1,4-dioxo-6,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 101468931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).