2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride

C25H31Cl2N3O — CID 171330223

IUPAC2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride
SMILESCOc1ccc2c(C)cc(N3C[C@@H]4CN(C)[C@@H](c5ccccc5C)[C@@H]4C3)nc2c1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-16-7-5-6-8-21(16)25-22-15-28(14-18(22)13-27(25)3)24-11-17(2)20-10-9-19(29-4)12-23(20)26-24;;/h5-12,18,22,25H,13-15H2,1-4H3;2*1H/t18-,22+,25-;;/m0../s1
InChIKeyHIOYLROTXHPWFS-SHQODSPKSA-N
MW460.45 g/mol
LogP5.44
Rot. Bonds3

About 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride

2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride (PubChem CID 171330223) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride.

Molecular Properties

Compound Name2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride
PubChem CID171330223
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride
SMILESCOc1ccc2c(C)cc(N3C[C@@H]4CN(C)[C@@H](c5ccccc5C)[C@@H]4C3)nc2c1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-16-7-5-6-8-21(16)25-22-15-28(14-18(22)13-27(25)3)24-11-17(2)20-10-9-19(29-4)12-23(20)26-24;;/h5-12,18,22,25H,13-15H2,1-4H3;2*1H/t18-,22+,25-;;/m0../s1
InChIKeyHIOYLROTXHPWFS-SHQODSPKSA-N
XLogP5.44
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-cyclopropyl-1-(7-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-amine
CID 133130921
(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330170
7-methoxy-4-methyl-2-piperazin-1-ylquinoline;hydrochloride
CID 121237212
1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxamide
CID 172900595
[1-(7-methoxy-4-methylquinolin-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354868
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanone;hydrochloride
CID 171707593
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinoline
CID 4884632
1-(7-methoxy-4-methylquinolin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171691583
2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-4-methylquinoline
CID 3683269
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
(3aR,5R,6R,7aS)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride?
The IUPAC name of 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride (CID 171330223) is 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride.
What is the SMILES notation for 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride?
The canonical SMILES for 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride is COc1ccc2c(C)cc(N3C[C@@H]4CN(C)[C@@H](c5ccccc5C)[C@@H]4C3)nc2c1.Cl.Cl.
What is the InChIKey of 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride?
The InChIKey is HIOYLROTXHPWFS-SHQODSPKSA-N. The full InChI is InChI=1S/C25H29N3O.2ClH/c1-16-7-5-6-8-21(16)25-22-15-28(14-18(22)13-27(25)3)24-11-17(2)20-10-9-19(29-4)12-23(20)26-24;;/h5-12,18,22,25H,13-15H2,1-4H3;2*1H/t18-,22+,25-;;/m0../s1.
What are the key properties of 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride?
2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride has a molecular weight of 460.45 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride is sourced from PubChem (CID 171330223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).