(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone

C18H26N2O2 — CID 131680683

IUPAC(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
SMILESCOCCN1CC2CCN(C(=O)c3cc(C)cc(C)c3)C2C1
InChIInChI=1S/C18H26N2O2/c1-13-8-14(2)10-16(9-13)18(21)20-5-4-15-11-19(6-7-22-3)12-17(15)20/h8-10,15,17H,4-7,11-12H2,1-3H3
InChIKeyAMTCEUCMVYYSJS-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.10
Rot. Bonds4

About (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone

(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone (PubChem CID 131680683) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
PubChem CID131680683
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone
SMILESCOCCN1CC2CCN(C(=O)c3cc(C)cc(C)c3)C2C1
InChIInChI=1S/C18H26N2O2/c1-13-8-14(2)10-16(9-13)18(21)20-5-4-15-11-19(6-7-22-3)12-17(15)20/h8-10,15,17H,4-7,11-12H2,1-3H3
InChIKeyAMTCEUCMVYYSJS-UHFFFAOYSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
CID 133144282
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 97423266
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 133136214
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 133137508
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538753
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone (CID 131680683) is (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone is COCCN1CC2CCN(C(=O)c3cc(C)cc(C)c3)C2C1.
What is the InChIKey of (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone?
The InChIKey is AMTCEUCMVYYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-8-14(2)10-16(9-13)18(21)20-5-4-15-11-19(6-7-22-3)12-17(15)20/h8-10,15,17H,4-7,11-12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone?
(3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone has a molecular weight of 302.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methanone is sourced from PubChem (CID 131680683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).