1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride

C18H29Cl2N3O — CID 171325467

IUPAC1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C18H27N3O.2ClH/c1-12-7-5-6-8-14(12)16-15-11-21(17(22)18(2,3)19)10-13(15)9-20(16)4;;/h5-8,13,15-16H,9-11,19H2,1-4H3;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyOCQXQPFEVMEJKQ-IZQURSCRSA-N
MW374.36 g/mol
LogP2.64
Rot. Bonds2

About 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride

1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride (PubChem CID 171325467) has the molecular formula C18H29Cl2N3O and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
PubChem CID171325467
Molecular FormulaC18H29Cl2N3O
Molecular Weight374.36 g/mol
Exact Mass373.17
IUPAC Name1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C18H27N3O.2ClH/c1-12-7-5-6-8-14(12)16-15-11-21(17(22)18(2,3)19)10-13(15)9-20(16)4;;/h5-8,13,15-16H,9-11,19H2,1-4H3;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyOCQXQPFEVMEJKQ-IZQURSCRSA-N
XLogP2.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride?
The IUPAC name of 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride (CID 171325467) is 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2CN1C.Cl.Cl.
What is the InChIKey of 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride?
The InChIKey is OCQXQPFEVMEJKQ-IZQURSCRSA-N. The full InChI is InChI=1S/C18H27N3O.2ClH/c1-12-7-5-6-8-14(12)16-15-11-21(17(22)18(2,3)19)10-13(15)9-20(16)4;;/h5-8,13,15-16H,9-11,19H2,1-4H3;2*1H/t13-,15+,16+;;/m0../s1.
What are the key properties of 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride?
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride has a molecular weight of 374.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride is sourced from PubChem (CID 171325467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).