(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride

C29H36Cl2N2O2 — CID 70019734

IUPAC(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
SMILESCOc1cccc(OC)c1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1.Cl.Cl
InChIInChI=1S/C29H34N2O2.2ClH/c1-32-27-16-9-17-28(33-2)25(27)20-30-19-24-15-10-18-31(24)26(21-30)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;;/h3-9,11-14,16-17,24,26,29H,10,15,18-21H2,1-2H3;2*1H/t24-,26?;;/m0../s1
InChIKeyIXDGILSUZBASKY-QTTLMUINSA-N
MW515.53 g/mol
LogP6.03
Rot. Bonds7

About (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride

(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride (PubChem CID 70019734) has the molecular formula C29H36Cl2N2O2 and a molecular weight of 515.53 g/mol. Its IUPAC name is (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride.

Molecular Properties

Compound Name(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
PubChem CID70019734
Molecular FormulaC29H36Cl2N2O2
Molecular Weight515.53 g/mol
Exact Mass514.22
IUPAC Name(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
SMILESCOc1cccc(OC)c1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1.Cl.Cl
InChIInChI=1S/C29H34N2O2.2ClH/c1-32-27-16-9-17-28(33-2)25(27)20-30-19-24-15-10-18-31(24)26(21-30)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;;/h3-9,11-14,16-17,24,26,29H,10,15,18-21H2,1-2H3;2*1H/t24-,26?;;/m0../s1
InChIKeyIXDGILSUZBASKY-QTTLMUINSA-N
XLogP6.03
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride?
The IUPAC name of (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride (CID 70019734) is (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride.
What is the SMILES notation for (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride?
The canonical SMILES for (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride is COc1cccc(OC)c1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1.Cl.Cl.
What is the InChIKey of (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride?
The InChIKey is IXDGILSUZBASKY-QTTLMUINSA-N. The full InChI is InChI=1S/C29H34N2O2.2ClH/c1-32-27-16-9-17-28(33-2)25(27)20-30-19-24-15-10-18-31(24)26(21-30)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;;/h3-9,11-14,16-17,24,26,29H,10,15,18-21H2,1-2H3;2*1H/t24-,26?;;/m0../s1.
What are the key properties of (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride?
(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride has a molecular weight of 515.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride is sourced from PubChem (CID 70019734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).