1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone

C24H26ClN5O3 — CID 118270794

IUPAC1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C24H26ClN5O3/c1-14(2)19-8-18(25)4-6-22(19)33-13-23(31)29-9-16-11-30(12-17(16)10-29)24(32)15-3-5-20-21(7-15)27-28-26-20/h3-8,14,16-17H,9-13H2,1-2H3,(H,26,27,28)/t16-,17-/m1/s1
InChIKeyPBJQFFXIRSEQOW-IAGOWNOFSA-N
MW467.96 g/mol
LogP3.34
Rot. Bonds5

About 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone

1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone (PubChem CID 118270794) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
PubChem CID118270794
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C24H26ClN5O3/c1-14(2)19-8-18(25)4-6-22(19)33-13-23(31)29-9-16-11-30(12-17(16)10-29)24(32)15-3-5-20-21(7-15)27-28-26-20/h3-8,14,16-17H,9-13H2,1-2H3,(H,26,27,28)/t16-,17-/m1/s1
InChIKeyPBJQFFXIRSEQOW-IAGOWNOFSA-N
XLogP3.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123986415
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 118270284
2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159971741
2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111484
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-one
CID 118270624
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270908
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
CID 63364408
1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
[4-(difluoromethoxy)-3-fluorophenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270568
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone (CID 118270794) is 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone is CC(C)c1cc(Cl)ccc1OCC(=O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The InChIKey is PBJQFFXIRSEQOW-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-14(2)19-8-18(25)4-6-22(19)33-13-23(31)29-9-16-11-30(12-17(16)10-29)24(32)15-3-5-20-21(7-15)27-28-26-20/h3-8,14,16-17H,9-13H2,1-2H3,(H,26,27,28)/t16-,17-/m1/s1.
What are the key properties of 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone has a molecular weight of 467.96 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 118270794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).