3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

C29H32N4O2 — CID 69363819

IUPAC3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1
InChIInChI=1S/C29H32N4O2/c1-19-12-23(22-8-10-31-11-9-22)13-20(2)28(19)29(35)33-17-24-15-32(16-25(24)18-33)26-5-3-4-21(14-26)6-7-27(30)34/h3-5,8-14,24-25H,6-7,15-18H2,1-2H3,(H2,30,34)
InChIKeyYUNLBMUGKIYTTR-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.99
Rot. Bonds6

About 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (PubChem CID 69363819) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
PubChem CID69363819
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1
InChIInChI=1S/C29H32N4O2/c1-19-12-23(22-8-10-31-11-9-22)13-20(2)28(19)29(35)33-17-24-15-32(16-25(24)18-33)26-5-3-4-21(14-26)6-7-27(30)34/h3-5,8-14,24-25H,6-7,15-18H2,1-2H3,(H2,30,34)
InChIKeyYUNLBMUGKIYTTR-UHFFFAOYSA-N
XLogP3.99
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The IUPAC name of 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (CID 69363819) is 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is Cc1cc(-c2ccncc2)cc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1.
What is the InChIKey of 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The InChIKey is YUNLBMUGKIYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-12-23(22-8-10-31-11-9-22)13-20(2)28(19)29(35)33-17-24-15-32(16-25(24)18-33)26-5-3-4-21(14-26)6-7-27(30)34/h3-5,8-14,24-25H,6-7,15-18H2,1-2H3,(H2,30,34).
What are the key properties of 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is sourced from PubChem (CID 69363819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).