1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one

C26H35N3O2 — CID 124873323

IUPAC1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(CN2C[C@@H]3CN(C(=O)CCc4ccccc4)CCN3C(C)(C)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-26(2)20-27(17-22-9-12-24(31-3)13-10-22)18-23-19-28(15-16-29(23)26)25(30)14-11-21-7-5-4-6-8-21/h4-10,12-13,23H,11,14-20H2,1-3H3/t23-/m1/s1
InChIKeyASAAVQAKEYWUGZ-HSZRJFAPSA-N
MW421.59 g/mol
LogP3.43
Rot. Bonds6

About 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one

1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one (PubChem CID 124873323) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
PubChem CID124873323
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(CN2C[C@@H]3CN(C(=O)CCc4ccccc4)CCN3C(C)(C)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-26(2)20-27(17-22-9-12-24(31-3)13-10-22)18-23-19-28(15-16-29(23)26)25(30)14-11-21-7-5-4-6-8-21/h4-10,12-13,23H,11,14-20H2,1-3H3/t23-/m1/s1
InChIKeyASAAVQAKEYWUGZ-HSZRJFAPSA-N
XLogP3.43
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 124878577
1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
CID 162937504
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
2-phenyl-1-(6,6,8-trimethyl-1,3,4,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)ethanone
CID 162838744
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
3-(4-methoxyphenyl)-1-(3-phenoxypiperidin-1-yl)propan-1-one
CID 110605422
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009

Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one (CID 124873323) is 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one is COc1ccc(CN2C[C@@H]3CN(C(=O)CCc4ccccc4)CCN3C(C)(C)C2)cc1.
What is the InChIKey of 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one?
The InChIKey is ASAAVQAKEYWUGZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-26(2)20-27(17-22-9-12-24(31-3)13-10-22)18-23-19-28(15-16-29(23)26)25(30)14-11-21-7-5-4-6-8-21/h4-10,12-13,23H,11,14-20H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one?
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one has a molecular weight of 421.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 124873323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).