(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

C22H24N2O2 — CID 6636370

IUPAC(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-15-12-13-19-21(25)23-18(14-16-8-4-2-5-9-16)22(26)24(19)20(15)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,23,25)/t15-,18+,19-,20-/m0/s1
InChIKeyLCEPWRZCGOJERG-LDTOTXGLSA-N
MW348.45 g/mol
LogP3.10
Rot. Bonds3

About (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 6636370) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
PubChem CID6636370
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-15-12-13-19-21(25)23-18(14-16-8-4-2-5-9-16)22(26)24(19)20(15)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,23,25)/t15-,18+,19-,20-/m0/s1
InChIKeyLCEPWRZCGOJERG-LDTOTXGLSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (CID 6636370) is (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1.
What is the InChIKey of (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is LCEPWRZCGOJERG-LDTOTXGLSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15-12-13-19-21(25)23-18(14-16-8-4-2-5-9-16)22(26)24(19)20(15)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3,(H,23,25)/t15-,18+,19-,20-/m0/s1.
What are the key properties of (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 348.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 6636370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).