benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride

C28H33Cl2N3O2 — CID 22674508

IUPACbenzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCN2C(CNCC2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31N3O2.2ClH/c32-28(33-21-22-10-4-1-5-11-22)30-16-17-31-25(20-30)18-29-19-26(31)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24;;/h1-15,25-27,29H,16-21H2;2*1H
InChIKeyLNKKGYWXRQMZPP-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.96
Rot. Bonds5

About benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride

benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride (PubChem CID 22674508) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride
PubChem CID22674508
Molecular FormulaC28H33Cl2N3O2
Molecular Weight514.50 g/mol
Exact Mass513.19
IUPAC Namebenzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCN2C(CNCC2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31N3O2.2ClH/c32-28(33-21-22-10-4-1-5-11-22)30-16-17-31-25(20-30)18-29-19-26(31)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24;;/h1-15,25-27,29H,16-21H2;2*1H
InChIKeyLNKKGYWXRQMZPP-UHFFFAOYSA-N
XLogP4.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride?
The IUPAC name of benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride (CID 22674508) is benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride is Cl.Cl.O=C(OCc1ccccc1)N1CCN2C(CNCC2C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride?
The InChIKey is LNKKGYWXRQMZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.2ClH/c32-28(33-21-22-10-4-1-5-11-22)30-16-17-31-25(20-30)18-29-19-26(31)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24;;/h1-15,25-27,29H,16-21H2;2*1H.
What are the key properties of benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride?
benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride has a molecular weight of 514.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 22674508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).