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

C26H33N3O3 — CID 173143161

IUPAC2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
SMILESCCOc1cc(C)c(C(=O)N2CC3CN(CCCc4ccccc4)C[C@H]3C2)c(C(N)=O)c1
InChIInChI=1S/C26H33N3O3/c1-3-32-22-12-18(2)24(23(13-22)25(27)30)26(31)29-16-20-14-28(15-21(20)17-29)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,20-21H,3,7,10-11,14-17H2,1-2H3,(H2,27,30)/t20-,21?/m0/s1
InChIKeyOURUGZFCJHBDCY-BGERDNNASA-N
MW435.57 g/mol
LogP3.13
Rot. Bonds8

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

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide (PubChem CID 173143161) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide.

Molecular Properties

Compound Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
PubChem CID173143161
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
SMILESCCOc1cc(C)c(C(=O)N2CC3CN(CCCc4ccccc4)C[C@H]3C2)c(C(N)=O)c1
InChIInChI=1S/C26H33N3O3/c1-3-32-22-12-18(2)24(23(13-22)25(27)30)26(31)29-16-20-14-28(15-21(20)17-29)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,20-21H,3,7,10-11,14-17H2,1-2H3,(H2,27,30)/t20-,21?/m0/s1
InChIKeyOURUGZFCJHBDCY-BGERDNNASA-N
XLogP3.13
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
CID 173143290
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
CID 21076254
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
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
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
CID 173143227
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-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide
CID 21076171
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
CID 69147489

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]-5-ethoxy-3-methylbenzamide?
The IUPAC name of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide (CID 173143161) is 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide.
What is the SMILES notation for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide?
The canonical SMILES for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide is CCOc1cc(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]-5-ethoxy-3-methylbenzamide?
The InChIKey is OURUGZFCJHBDCY-BGERDNNASA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-32-22-12-18(2)24(23(13-22)25(27)30)26(31)29-16-20-14-28(15-21(20)17-29)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,20-21H,3,7,10-11,14-17H2,1-2H3,(H2,27,30)/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]-5-ethoxy-3-methylbenzamide?
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-ethoxy-3-methylbenzamide is sourced from PubChem (CID 173143161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).