2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide

C25H31N3O3 — CID 21076171

IUPAC2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1C(=O)N1CC2CN(C(CO)CCc3ccccc3)CC2C1
InChIInChI=1S/C25H31N3O3/c1-17-6-5-9-22(24(26)30)23(17)25(31)28-14-19-12-27(13-20(19)15-28)21(16-29)11-10-18-7-3-2-4-8-18/h2-9,19-21,29H,10-16H2,1H3,(H2,26,30)
InChIKeyWQJFBRYOPGFTDA-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.09
Rot. Bonds7

About 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide

2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide (PubChem CID 21076171) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide
PubChem CID21076171
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1C(=O)N1CC2CN(C(CO)CCc3ccccc3)CC2C1
InChIInChI=1S/C25H31N3O3/c1-17-6-5-9-22(24(26)30)23(17)25(31)28-14-19-12-27(13-20(19)15-28)21(16-29)11-10-18-7-3-2-4-8-18/h2-9,19-21,29H,10-16H2,1H3,(H2,26,30)
InChIKeyWQJFBRYOPGFTDA-UHFFFAOYSA-N
XLogP2.09
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide?
The IUPAC name of 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) is 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide.
What is the SMILES notation for 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide?
The canonical SMILES for 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide is Cc1cccc(C(N)=O)c1C(=O)N1CC2CN(C(CO)CCc3ccccc3)CC2C1.
What is the InChIKey of 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide?
The InChIKey is WQJFBRYOPGFTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-6-5-9-22(24(26)30)23(17)25(31)28-14-19-12-27(13-20(19)15-28)21(16-29)11-10-18-7-3-2-4-8-18/h2-9,19-21,29H,10-16H2,1H3,(H2,26,30).
What are the key properties of 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide?
2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxy-4-phenylbutan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylbenzamide is sourced from PubChem (CID 21076171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).