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

C22H20ClN5O3 — CID 118270543

IUPAC1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3C2)ccc1Cl
InChIInChI=1S/C22H20ClN5O3/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/h2-7,10,16H,8-9,11-12H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCHSVGDNNQXAPIM-INIZCTEOSA-N
MW437.89 g/mol
LogP2.80
Rot. Bonds4

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

1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone (PubChem CID 118270543) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
PubChem CID118270543
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3C2)ccc1Cl
InChIInChI=1S/C22H20ClN5O3/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/h2-7,10,16H,8-9,11-12H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCHSVGDNNQXAPIM-INIZCTEOSA-N
XLogP2.80
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118556013
cyclohexylmethyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270669
[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118555819
(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118270912
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270754
[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118271032
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The IUPAC name of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone (CID 118270543) is 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The canonical SMILES for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone is Cc1cc(OCC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3C2)ccc1Cl.
What is the InChIKey of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The InChIKey is CHSVGDNNQXAPIM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClN5O3/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/h2-7,10,16H,8-9,11-12H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone has a molecular weight of 437.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone is sourced from PubChem (CID 118270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).