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

C23H35N3O2 — CID 124878577

IUPAC[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
SMILESCOc1ccc(CN2C[C@@H]3CN(C(=O)C4CCCC4)CCN3C(C)(C)C2)cc1
InChIInChI=1S/C23H35N3O2/c1-23(2)17-24(14-18-8-10-21(28-3)11-9-18)15-20-16-25(12-13-26(20)23)22(27)19-6-4-5-7-19/h8-11,19-20H,4-7,12-17H2,1-3H3/t20-/m1/s1
InChIKeyZQPKAYDNNIFXPS-HXUWFJFHSA-N
MW385.55 g/mol
LogP2.99
Rot. Bonds4

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

[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone (PubChem CID 124878577) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
PubChem CID124878577
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
SMILESCOc1ccc(CN2C[C@@H]3CN(C(=O)C4CCCC4)CCN3C(C)(C)C2)cc1
InChIInChI=1S/C23H35N3O2/c1-23(2)17-24(14-18-8-10-21(28-3)11-9-18)15-20-16-25(12-13-26(20)23)22(27)19-6-4-5-7-19/h8-11,19-20H,4-7,12-17H2,1-3H3/t20-/m1/s1
InChIKeyZQPKAYDNNIFXPS-HXUWFJFHSA-N
XLogP2.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
[(4S,9aR)-2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(oxan-4-yl)methanone
CID 124877365
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
(4,4-difluoropiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 163357915
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476

Frequently Asked Questions

What is the IUPAC name of [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The IUPAC name of [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone (CID 124878577) is [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone.
What is the SMILES notation for [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The canonical SMILES for [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone is COc1ccc(CN2C[C@@H]3CN(C(=O)C4CCCC4)CCN3C(C)(C)C2)cc1.
What is the InChIKey of [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The InChIKey is ZQPKAYDNNIFXPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-23(2)17-24(14-18-8-10-21(28-3)11-9-18)15-20-16-25(12-13-26(20)23)22(27)19-6-4-5-7-19/h8-11,19-20H,4-7,12-17H2,1-3H3/t20-/m1/s1.
What are the key properties of [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone has a molecular weight of 385.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone is sourced from PubChem (CID 124878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).