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

C32H41Cl2N3O4 — CID 22674941

About 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

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 (PubChem CID 22674941) has the molecular formula C32H41Cl2N3O4 and a molecular weight of 602.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22674941
• Molecular Formula: C32H41Cl2N3O4
• Molecular Weight: 602.60 g/mol
• Exact Mass: 601.25
• IUPAC Name: 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
• SMILES: COc1cc(OC)c(CN2CC3CN(C(C)=O)CCN3C(C(c3ccccc3)c3ccccc3)C2)c(OC)c1.Cl.Cl
• InChI: InChI=1S/C32H39N3O4.2ClH/c1-23(36)34-15-16-35-26(20-34)19-33(21-28-30(38-3)17-27(37-2)18-31(28)39-4)22-29(35)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25;;/h5-14,17-18,26,29,32H,15-16,19-22H2,1-4H3;2*1H
• InChIKey: VCGBFAMTCYUWAF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(OC)c(CN2CC3CN(C(C)=O)CCN3C(C(c3ccccc3)c3ccccc3)C2)c(OC)c1.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is VCGBFAMTCYUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4.2ClH/c1-23(36)34-15-16-35-26(20-34)19-33(21-28-30(38-3)17-27(37-2)18-31(28)39-4)22-29(35)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25;;/h5-14,17-18,26,29,32H,15-16,19-22H2,1-4H3;2*1H.

What are the key properties of 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?

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 has a molecular weight of 602.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22674941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).