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

C23H26BrN3O2 — CID 173143270

IUPAC2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
SMILESNC(=O)c1cccc(Br)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C23H26BrN3O2/c24-20-10-4-9-19(22(25)28)21(20)23(29)27-14-17-12-26(13-18(17)15-27)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,17-18H,5,8,11-15H2,(H2,25,28)/t17-,18?/m0/s1
InChIKeyNRIZVHZEIKAYNY-ZENAZSQFSA-N
MW456.38 g/mol
LogP3.18
Rot. Bonds6

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

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide (PubChem CID 173143270) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 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-bromobenzamide.

Molecular Properties

Compound Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
PubChem CID173143270
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
SMILESNC(=O)c1cccc(Br)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C23H26BrN3O2/c24-20-10-4-9-19(22(25)28)21(20)23(29)27-14-17-12-26(13-18(17)15-27)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,17-18H,5,8,11-15H2,(H2,25,28)/t17-,18?/m0/s1
InChIKeyNRIZVHZEIKAYNY-ZENAZSQFSA-N
XLogP3.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.18
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]-3,5-dimethylbenzamide
CID 173143290
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
(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
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
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-(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
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
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-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
CID 173143233
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 11520255

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-bromobenzamide?
The IUPAC name of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide (CID 173143270) is 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide.
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-bromobenzamide?
The canonical SMILES for 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide is NC(=O)c1cccc(Br)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1.
What is the InChIKey of 2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide?
The InChIKey is NRIZVHZEIKAYNY-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c24-20-10-4-9-19(22(25)28)21(20)23(29)27-14-17-12-26(13-18(17)15-27)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,17-18H,5,8,11-15H2,(H2,25,28)/t17-,18?/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-bromobenzamide?
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide has a molecular weight of 456.38 g/mol, XLogP of 3.18, 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-bromobenzamide is sourced from PubChem (CID 173143270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).