(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

C25H31N3O5 — CID 69364258

IUPAC(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCOc1cc(OC)c(C(=O)N2CC3CN([C@@H](CC(N)=O)c4ccccc4)CC3C2)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-31-19-9-21(32-2)24(22(10-19)33-3)25(30)28-14-17-12-27(13-18(17)15-28)20(11-23(26)29)16-7-5-4-6-8-16/h4-10,17-18,20H,11-15H2,1-3H3,(H2,26,29)/t17?,18?,20-/m0/s1
InChIKeyJHGCVXXCLHCUEP-QLOJAFMTSA-N
MW453.54 g/mol
LogP2.33
Rot. Bonds8

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

(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69364258) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound Name(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69364258
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCOc1cc(OC)c(C(=O)N2CC3CN([C@@H](CC(N)=O)c4ccccc4)CC3C2)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-31-19-9-21(32-2)24(22(10-19)33-3)25(30)28-14-17-12-27(13-18(17)15-28)20(11-23(26)29)16-7-5-4-6-8-16/h4-10,17-18,20H,11-15H2,1-3H3,(H2,26,29)/t17?,18?,20-/m0/s1
InChIKeyJHGCVXXCLHCUEP-QLOJAFMTSA-N
XLogP2.33
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148422
3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149035
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
3-(3-chloro-4-methylphenyl)-3-[5-[1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146360
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
3-(3-chloro-4-methylphenyl)-3-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148157
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
2-[1-(2,6-dimethoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116681214
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148453
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
CID 102680141
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methoxybenzamide
CID 69147495

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The IUPAC name of (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69364258) is (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.
What is the SMILES notation for (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The canonical SMILES for (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is COc1cc(OC)c(C(=O)N2CC3CN([C@@H](CC(N)=O)c4ccccc4)CC3C2)c(OC)c1.
What is the InChIKey of (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is JHGCVXXCLHCUEP-QLOJAFMTSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-31-19-9-21(32-2)24(22(10-19)33-3)25(30)28-14-17-12-27(13-18(17)15-28)20(11-23(26)29)16-7-5-4-6-8-16/h4-10,17-18,20H,11-15H2,1-3H3,(H2,26,29)/t17?,18?,20-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 453.54 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).