1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone

C22H30ClN5O3 — CID 155802957

IUPAC1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)ccc1Cl
InChIInChI=1S/C22H30ClN5O3/c1-13-6-17(3-4-18(13)23)31-12-21(29)27-8-15-10-28(11-16(15)9-27)22(30)14-2-5-19-20(7-14)25-26-24-19/h3-4,6,14-16,19-20,24-26H,2,5,7-12H2,1H3/t14?,15-,16+,19?,20?
InChIKeyPDLFQYHLBPYVAU-SEZDCWQMSA-N
MW447.97 g/mol
LogP1.09
Rot. Bonds4

About 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone

1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone (PubChem CID 155802957) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
PubChem CID155802957
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Name1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)ccc1Cl
InChIInChI=1S/C22H30ClN5O3/c1-13-6-17(3-4-18(13)23)31-12-21(29)27-8-15-10-28(11-16(15)9-27)22(30)14-2-5-19-20(7-14)25-26-24-19/h3-4,6,14-16,19-20,24-26H,2,5,7-12H2,1H3/t14?,15-,16+,19?,20?
InChIKeyPDLFQYHLBPYVAU-SEZDCWQMSA-N
XLogP1.09
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 155802945
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64603730
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone (CID 155802957) is 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone is Cc1cc(OCC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)ccc1Cl.
What is the InChIKey of 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The InChIKey is PDLFQYHLBPYVAU-SEZDCWQMSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-13-6-17(3-4-18(13)23)31-12-21(29)27-8-15-10-28(11-16(15)9-27)22(30)14-2-5-19-20(7-14)25-26-24-19/h3-4,6,14-16,19-20,24-26H,2,5,7-12H2,1H3/t14?,15-,16+,19?,20?.
What are the key properties of 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone has a molecular weight of 447.97 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone is sourced from PubChem (CID 155802957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).