2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide

C25H31N3O2 — CID 173143290

IUPAC2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)N2CC3CN(CCCc4ccccc4)C[C@H]3C2)c(C(N)=O)c1
InChIInChI=1S/C25H31N3O2/c1-17-11-18(2)23(22(12-17)24(26)29)25(30)28-15-20-13-27(14-21(20)16-28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,20-21H,6,9-10,13-16H2,1-2H3,(H2,26,29)/t20-,21?/m0/s1
InChIKeyRBGYGDDDFBQOFU-BGERDNNASA-N
MW405.54 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide (PubChem CID 173143290) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
PubChem CID173143290
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)N2CC3CN(CCCc4ccccc4)C[C@H]3C2)c(C(N)=O)c1
InChIInChI=1S/C25H31N3O2/c1-17-11-18(2)23(22(12-17)24(26)29)25(30)28-15-20-13-27(14-21(20)16-28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,20-21H,6,9-10,13-16H2,1-2H3,(H2,26,29)/t20-,21?/m0/s1
InChIKeyRBGYGDDDFBQOFU-BGERDNNASA-N
XLogP3.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
CID 21076254
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
2-(4-acetylpiperazin-1-yl)-6-methyl-5-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidine-4-carboxamide
CID 173179980
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 173143234
2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
CID 173143315
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
CID 173143227
2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide
CID 21076171
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630
2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
CID 173143233
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 69148489

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide?
The IUPAC name of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide (CID 173143290) is 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide?
The canonical SMILES for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide is Cc1cc(C)c(C(=O)N2CC3CN(CCCc4ccccc4)C[C@H]3C2)c(C(N)=O)c1.
What is the InChIKey of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide?
The InChIKey is RBGYGDDDFBQOFU-BGERDNNASA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-11-18(2)23(22(12-17)24(26)29)25(30)28-15-20-13-27(14-21(20)16-28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,20-21H,6,9-10,13-16H2,1-2H3,(H2,26,29)/t20-,21?/m0/s1.
What are the key properties of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide?
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 173143290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).