[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride

C21H27Cl2N3O — CID 120656910

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C)c2nc(C3CC3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2c1.Cl.Cl
InChIInChI=1S/C21H25N3O.2ClH/c1-12-5-13(2)20-17(6-12)18(7-19(23-20)14-3-4-14)21(25)24-10-15-8-22-9-16(15)11-24;;/h5-7,14-16,22H,3-4,8-11H2,1-2H3;2*1H/t15-,16+;;
InChIKeyBITPEJIDOQWSJU-TYIJTUDGSA-N
MW408.37 g/mol
LogP3.86
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride (PubChem CID 120656910) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride
PubChem CID120656910
Molecular FormulaC21H27Cl2N3O
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C)c2nc(C3CC3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2c1.Cl.Cl
InChIInChI=1S/C21H25N3O.2ClH/c1-12-5-13(2)20-17(6-12)18(7-19(23-20)14-3-4-14)21(25)24-10-15-8-22-9-16(15)11-24;;/h5-7,14-16,22H,3-4,8-11H2,1-2H3;2*1H/t15-,16+;;
InChIKeyBITPEJIDOQWSJU-TYIJTUDGSA-N
XLogP3.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(2-cyclopropyl-6,8-dimethylquinolin-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119491465
(3-aminopiperidin-1-yl)-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone
CID 119380047
1-(2-cyclopropyl-6,8-dimethylquinoline-4-carbonyl)piperidine-4-carboxamide
CID 119152117
[2-(aminomethyl)pyrrolidin-1-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride
CID 119633241
1-(2-cyclopropyl-6,8-dimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 71923022
2-cyclopropyl-6,8-dimethyl-N-piperidin-4-yl-N-propylquinoline-4-carboxamide;dihydrochloride
CID 119825097
(2-cyclopropyl-6,8-dimethylquinolin-4-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120877928
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 133120312
3-[(2-cyclopropyl-6,8-dimethylquinoline-4-carbonyl)amino]propanoic acid
CID 119351411
4-[(2-cyclopropyl-6,8-dimethylquinoline-4-carbonyl)amino]pentanoic acid
CID 120534817
6-bromo-2-cyclopropyl-8-methylquinoline-4-carboxylic acid
CID 60984276
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride (CID 120656910) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride is Cc1cc(C)c2nc(C3CC3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2c1.Cl.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride?
The InChIKey is BITPEJIDOQWSJU-TYIJTUDGSA-N. The full InChI is InChI=1S/C21H25N3O.2ClH/c1-12-5-13(2)20-17(6-12)18(7-19(23-20)14-3-4-14)21(25)24-10-15-8-22-9-16(15)11-24;;/h5-7,14-16,22H,3-4,8-11H2,1-2H3;2*1H/t15-,16+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride has a molecular weight of 408.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120656910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).