(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C20H24N2O — CID 24743580

IUPAC(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIInChI=1S/C20H24N2O/c1-21-13-17-11-12-22(20(17)14-21)18-7-3-15(4-8-18)16-5-9-19(23-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m1/s1
InChIKeyHCKNLNORNOIIQO-XLIONFOSSA-N
MW308.43 g/mol
LogP3.50
Rot. Bonds3

About (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 24743580) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID24743580
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIInChI=1S/C20H24N2O/c1-21-13-17-11-12-22(20(17)14-21)18-7-3-15(4-8-18)16-5-9-19(23-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m1/s1
InChIKeyHCKNLNORNOIIQO-XLIONFOSSA-N
XLogP3.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-[(4-Methoxyphenyl)methylene]bis(N,N-dimethylaniline)
CID 348623
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine
CID 44334052
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-phenylpiperazine
CID 10247330
(3aR,6aR)-5-Methyl-1-(4-phenoxy-phenyl)-octahydro-pyrrolo[3,4-b]pyrrole
CID 24743746
US11091488, Example 16
CID 141522382
US11091488, Example 15
CID 141522389
US11091488, Example 17
CID 141522397
1-(4-(3-Methoxyphenyl)cyclohex-3-enyl)-4-phenylpiperazine
CID 11068038
N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 155531121
N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine
CID 155552699
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 155553437
N-[4-(dimethylamino)benzyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]amine
CID 22331912

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 24743580) is (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1.
What is the InChIKey of (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is HCKNLNORNOIIQO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24N2O/c1-21-13-17-11-12-22(20(17)14-21)18-7-3-15(4-8-18)16-5-9-19(23-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 308.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[4-(4-methoxyphenyl)phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 24743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).