(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C22H21N5O3 — CID 144594841

IUPAC(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
InChIInChI=1S/C22H21N5O3/c28-18-5-1-14(2-6-18)3-8-21(29)26-10-16-12-27(13-17(16)11-26)22(30)15-4-7-19-20(9-15)24-25-23-19/h1-9,16-17,28H,10-13H2,(H,23,24,25)/b8-3+
InChIKeyJNMUBSZFXFETNR-FPYGCLRLSA-N
MW403.44 g/mol
LogP1.91
Rot. Bonds3

About (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 144594841) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID144594841
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
InChIInChI=1S/C22H21N5O3/c28-18-5-1-14(2-6-18)3-8-21(29)26-10-16-12-27(13-17(16)11-26)22(30)15-4-7-19-20(9-15)24-25-23-19/h1-9,16-17,28H,10-13H2,(H,23,24,25)/b8-3+
InChIKeyJNMUBSZFXFETNR-FPYGCLRLSA-N
XLogP1.91
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one
CID 144594791
(E)-1-[6-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 139458709
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one
CID 144594838
(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-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 123712314
3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
CID 118270829
(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
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496
1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(5-phenyl-2-pyridinyl)prop-2-en-1-one
CID 123982743
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
CID 139458718
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118555929

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 144594841) is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1.
What is the InChIKey of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is JNMUBSZFXFETNR-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-18-5-1-14(2-6-18)3-8-21(29)26-10-16-12-27(13-17(16)11-26)22(30)15-4-7-19-20(9-15)24-25-23-19/h1-9,16-17,28H,10-13H2,(H,23,24,25)/b8-3+.
What are the key properties of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 403.44 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 144594841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).