1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride

C35H42Cl2F3N7O2 — CID 70020141

IUPAC1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)CC(C)C)C[C@H]2C1.Cl.Cl
InChIInChI=1S/C35H40F3N7O2.2ClH/c1-24(2)18-32(46)43-16-17-44-29(22-43)21-42(23-30(44)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-27-19-28(14-15-31(27)47-3)45-34(35(36,37)38)39-40-41-45;;/h4-15,19,24,29-30,33H,16-18,20-23H2,1-3H3;2*1H/t29-,30?;;/m1../s1
InChIKeyPLKYVPMLCDJLSC-DRGYSUAASA-N
MW720.67 g/mol
LogP6.11
Rot. Bonds9

About 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride

1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride (PubChem CID 70020141) has the molecular formula C35H42Cl2F3N7O2 and a molecular weight of 720.67 g/mol. Its IUPAC name is 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride
PubChem CID70020141
Molecular FormulaC35H42Cl2F3N7O2
Molecular Weight720.67 g/mol
Exact Mass719.27
IUPAC Name1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)CC(C)C)C[C@H]2C1.Cl.Cl
InChIInChI=1S/C35H40F3N7O2.2ClH/c1-24(2)18-32(46)43-16-17-44-29(22-43)21-42(23-30(44)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-27-19-28(14-15-31(27)47-3)45-34(35(36,37)38)39-40-41-45;;/h4-15,19,24,29-30,33H,16-18,20-23H2,1-3H3;2*1H/t29-,30?;;/m1../s1
InChIKeyPLKYVPMLCDJLSC-DRGYSUAASA-N
XLogP6.11
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.67
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 70019413
2-[(4R,9aS)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-N,N-dimethylacetamide;trihydrochloride
CID 173229451
(8aS)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol;dihydrochloride
CID 70020328
(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 18346137
4-benzhydryl-2-[[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674807
2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride
CID 22674687
5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
CID 22674631
7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane
CID 22674779
1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3-phenylpiperidin-4-amine;hydrochloride
CID 69060465
(4R,8aS)-4-benzhydryl-2-[[2,6-dimethoxy-3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one;dihydrochloride
CID 139993254
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

Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride (CID 70020141) is 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)CC(C)C)C[C@H]2C1.Cl.Cl.
What is the InChIKey of 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride?
The InChIKey is PLKYVPMLCDJLSC-DRGYSUAASA-N. The full InChI is InChI=1S/C35H40F3N7O2.2ClH/c1-24(2)18-32(46)43-16-17-44-29(22-43)21-42(23-30(44)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-27-19-28(14-15-31(27)47-3)45-34(35(36,37)38)39-40-41-45;;/h4-15,19,24,29-30,33H,16-18,20-23H2,1-3H3;2*1H/t29-,30?;;/m1../s1.
What are the key properties of 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride?
1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride has a molecular weight of 720.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 70020141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).