tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C23H35N3O4 — CID 101381411

IUPACtert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@@H]1CN2[C@H](CN(C)C(=O)[C@H]2Cc2cccc(OC)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4/c1-7-17-14-25-18(15-26(17)22(28)30-23(2,3)4)13-24(5)21(27)20(25)12-16-9-8-10-19(11-16)29-6/h8-11,17-18,20H,7,12-15H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyKRELTGVBVIZJEL-QWFCFKBJSA-N
MW417.55 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 101381411) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID101381411
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC[C@@H]1CN2[C@H](CN(C)C(=O)[C@H]2Cc2cccc(OC)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4/c1-7-17-14-25-18(15-26(17)22(28)30-23(2,3)4)13-24(5)21(27)20(25)12-16-9-8-10-19(11-16)29-6/h8-11,17-18,20H,7,12-15H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyKRELTGVBVIZJEL-QWFCFKBJSA-N
XLogP2.78
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 101381411) is tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC[C@@H]1CN2[C@H](CN(C)C(=O)[C@H]2Cc2cccc(OC)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is KRELTGVBVIZJEL-QWFCFKBJSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-7-17-14-25-18(15-26(17)22(28)30-23(2,3)4)13-24(5)21(27)20(25)12-16-9-8-10-19(11-16)29-6/h8-11,17-18,20H,7,12-15H2,1-6H3/t17-,18-,20-/m1/s1.
What are the key properties of tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R,9aR)-3-ethyl-6-[(3-methoxyphenyl)methyl]-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 101381411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).