(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C18H25N3O2 — CID 95140890

IUPAC(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCOc1ccccc1/C=C/CN1CCN2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-19-10-12-21-13-11-20(14-16(21)18(19)22)9-5-7-15-6-3-4-8-17(15)23-2/h3-8,16H,9-14H2,1-2H3/b7-5+/t16-/m1/s1
InChIKeySDQJWPPDGMJGRO-BIENSFFJSA-N
MW315.42 g/mol
LogP1.17
Rot. Bonds4

About (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 95140890) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID95140890
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCOc1ccccc1/C=C/CN1CCN2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-19-10-12-21-13-11-20(14-16(21)18(19)22)9-5-7-15-6-3-4-8-17(15)23-2/h3-8,16H,9-14H2,1-2H3/b7-5+/t16-/m1/s1
InChIKeySDQJWPPDGMJGRO-BIENSFFJSA-N
XLogP1.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645795
(2R)-1-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azetidin-3-yl]-2-methylpiperidine
CID 95707927
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95225232
(6R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97154134
(5S)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97126477
4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
CID 25290553
9-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56754931
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672073

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 95140890) is (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is COc1ccccc1/C=C/CN1CCN2CCN(C)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is SDQJWPPDGMJGRO-BIENSFFJSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-19-10-12-21-13-11-20(14-16(21)18(19)22)9-5-7-15-6-3-4-8-17(15)23-2/h3-8,16H,9-14H2,1-2H3/b7-5+/t16-/m1/s1.
What are the key properties of (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 315.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95140890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).