1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one

C32H40FN5O5 — CID 91220509

IUPAC1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
SMILESCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)CCO)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCCF)n1
InChIInChI=1S/C32H40FN5O5/c1-41-30-26(31(43-18-14-33)35-32(34-30)42-2)21-36-19-25-20-37(28(40)13-17-39)15-16-38(25)27(22-36)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25,27,29,39H,13-22H2,1-2H3/t25-,27+/m1/s1
InChIKeyRDXVFKIMQJOEBF-VPUSJEBWSA-N
MW593.70 g/mol
LogP2.75
Rot. Bonds12

About 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one

1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one (PubChem CID 91220509) has the molecular formula C32H40FN5O5 and a molecular weight of 593.70 g/mol. Its IUPAC name is 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
PubChem CID91220509
Molecular FormulaC32H40FN5O5
Molecular Weight593.70 g/mol
Exact Mass593.30
IUPAC Name1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
SMILESCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)CCO)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCCF)n1
InChIInChI=1S/C32H40FN5O5/c1-41-30-26(31(43-18-14-33)35-32(34-30)42-2)21-36-19-25-20-37(28(40)13-17-39)15-16-38(25)27(22-36)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25,27,29,39H,13-22H2,1-2H3/t25-,27+/m1/s1
InChIKeyRDXVFKIMQJOEBF-VPUSJEBWSA-N
XLogP2.75
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
CID 87987716
1-[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one
CID 87987353
1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
CID 87987359
[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(oxolan-2-yl)methanone
CID 87987939
1-[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2,2,2-trifluoroethanone
CID 86600063
[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
CID 87987807
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1,3-dioxan-5-yl)methanone
CID 91316148
[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
CID 90757697
1-[4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 22674941
1-[(9aR)-4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 70018925
N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide
CID 91583736
N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 90965555

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one (CID 91220509) is 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one is COc1nc(OC)c(CN2C[C@@H]3CN(C(=O)CCO)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCCF)n1.
What is the InChIKey of 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one?
The InChIKey is RDXVFKIMQJOEBF-VPUSJEBWSA-N. The full InChI is InChI=1S/C32H40FN5O5/c1-41-30-26(31(43-18-14-33)35-32(34-30)42-2)21-36-19-25-20-37(28(40)13-17-39)15-16-38(25)27(22-36)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25,27,29,39H,13-22H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one?
1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one has a molecular weight of 593.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 91220509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).