[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone

C17H24ClN3O — CID 125182939

IUPAC[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone
SMILESCN(C)CCN1CC[C@H]2[C@H]1CCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3O/c1-19(2)10-11-20-8-6-16-15(20)7-9-21(16)17(22)13-4-3-5-14(18)12-13/h3-5,12,15-16H,6-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyHQZSSAONFCUARV-CVEARBPZSA-N
MW321.85 g/mol
LogP2.19
Rot. Bonds4

About [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone

[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone (PubChem CID 125182939) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone
PubChem CID125182939
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone
SMILESCN(C)CCN1CC[C@H]2[C@H]1CCN2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3O/c1-19(2)10-11-20-8-6-16-15(20)7-9-21(16)17(22)13-4-3-5-14(18)12-13/h3-5,12,15-16H,6-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyHQZSSAONFCUARV-CVEARBPZSA-N
XLogP2.19
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methanone
CID 118752972
1-(3-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 113003453
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
2-[1-(3-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79539412
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
CID 97484651
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone (CID 125182939) is [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone is CN(C)CCN1CC[C@H]2[C@H]1CCN2C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone?
The InChIKey is HQZSSAONFCUARV-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-19(2)10-11-20-8-6-16-15(20)7-9-21(16)17(22)13-4-3-5-14(18)12-13/h3-5,12,15-16H,6-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone?
[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone has a molecular weight of 321.85 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 125182939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).