(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

C30H33Cl2F3N6O2 — CID 70020328

IUPAC(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CC(O)C[C@H]2C1.Cl.Cl
InChIInChI=1S/C30H31F3N6O2.2ClH/c1-41-27-13-12-23(39-29(30(31,32)33)34-35-36-39)14-22(27)16-37-17-24-15-25(40)18-38(24)26(19-37)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-14,24-26,28,40H,15-19H2,1H3;2*1H/t24-,25?,26?;;/m0../s1
InChIKeyGWRJTVBCAAPYRU-QOAUSSHUSA-N
MW637.53 g/mol
LogP4.98
Rot. Bonds7

About (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

(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 (PubChem CID 70020328) has the molecular formula C30H33Cl2F3N6O2 and a molecular weight of 637.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70020328
Molecular FormulaC30H33Cl2F3N6O2
Molecular Weight637.53 g/mol
Exact Mass636.20
IUPAC Name(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CC(O)C[C@H]2C1.Cl.Cl
InChIInChI=1S/C30H31F3N6O2.2ClH/c1-41-27-13-12-23(39-29(30(31,32)33)34-35-36-39)14-22(27)16-37-17-24-15-25(40)18-38(24)26(19-37)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-14,24-26,28,40H,15-19H2,1H3;2*1H/t24-,25?,26?;;/m0../s1
InChIKeyGWRJTVBCAAPYRU-QOAUSSHUSA-N
XLogP4.98
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CC(O)C[C@H]2C1.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is GWRJTVBCAAPYRU-QOAUSSHUSA-N. The full InChI is InChI=1S/C30H31F3N6O2.2ClH/c1-41-27-13-12-23(39-29(30(31,32)33)34-35-36-39)14-22(27)16-37-17-24-15-25(40)18-38(24)26(19-37)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-14,24-26,28,40H,15-19H2,1H3;2*1H/t24-,25?,26?;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 637.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70020328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).