(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

C31H33Cl2F3N6O3 — CID 139993254

IUPAC(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)c(OC)c1CN1C[C@@H]2CC(=O)CN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C31H31F3N6O3.2ClH/c1-42-27-14-13-25(40-30(31(32,33)34)35-36-37-40)29(43-2)24(27)18-38-16-22-15-23(41)17-39(22)26(19-38)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-14,22,26,28H,15-19H2,1-2H3;2*1H/t22-,26-;;/m0../s1
InChIKeyWGBMAURIPKBALB-MNJNAGKMSA-N
MW665.54 g/mol
LogP5.20
Rot. Bonds8

About (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

(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 (PubChem CID 139993254) has the molecular formula C31H33Cl2F3N6O3 and a molecular weight of 665.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139993254
Molecular FormulaC31H33Cl2F3N6O3
Molecular Weight665.54 g/mol
Exact Mass664.19
IUPAC Name(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)c(OC)c1CN1C[C@@H]2CC(=O)CN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C31H31F3N6O3.2ClH/c1-42-27-14-13-25(40-30(31(32,33)34)35-36-37-40)29(43-2)24(27)18-38-16-22-15-23(41)17-39(22)26(19-38)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-14,22,26,28H,15-19H2,1-2H3;2*1H/t22-,26-;;/m0../s1
InChIKeyWGBMAURIPKBALB-MNJNAGKMSA-N
XLogP5.20
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-n2nnnc2C(F)(F)F)c(OC)c1CN1C[C@@H]2CC(=O)CN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is WGBMAURIPKBALB-MNJNAGKMSA-N. The full InChI is InChI=1S/C31H31F3N6O3.2ClH/c1-42-27-14-13-25(40-30(31(32,33)34)35-36-37-40)29(43-2)24(27)18-38-16-22-15-23(41)17-39(22)26(19-38)28(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-14,22,26,28H,15-19H2,1-2H3;2*1H/t22-,26-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 665.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139993254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).