(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

C22H29N3O3 — CID 166401051

IUPAC(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)CC2CC(O)C2(C)C)C3)c1
InChIInChI=1S/C22H29N3O3/c1-22(2)18(8-19(22)26)9-21(28)25-13-16-11-24(12-17(16)14-25)20(27)5-4-15-6-7-23(3)10-15/h4-7,10,18-19,26H,8-9,11-14H2,1-3H3/b5-4+
InChIKeyOKUFZXPVTNYBLQ-SNAWJCMRSA-N
MW383.49 g/mol
LogP1.82
Rot. Bonds4

About (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 166401051) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
PubChem CID166401051
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)CC2CC(O)C2(C)C)C3)c1
InChIInChI=1S/C22H29N3O3/c1-22(2)18(8-19(22)26)9-21(28)25-13-16-11-24(12-17(16)14-25)20(27)5-4-15-6-7-23(3)10-15/h4-7,10,18-19,26H,8-9,11-14H2,1-3H3/b5-4+
InChIKeyOKUFZXPVTNYBLQ-SNAWJCMRSA-N
XLogP1.82
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401025
(E)-1-[5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 166401020
(E)-1-[11-[(E)-3-(1-methylpyrrol-3-yl)prop-2-enoyl]-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]but-2-en-1-one
CID 166400979
(E)-1-[5-[5-(difluoromethoxy)-1-methylpyrazole-3-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 167847273
(E)-1-[(3S,3aR,7aS)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-1-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
CID 129487289
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
CID 44555326
(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415977
(E)-4-methyl-1-[2-(3-pyrrol-1-ylbutanoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pent-2-en-1-one
CID 166401060
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (CID 166401051) is (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is Cn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)CC2CC(O)C2(C)C)C3)c1.
What is the InChIKey of (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is OKUFZXPVTNYBLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2)18(8-19(22)26)9-21(28)25-13-16-11-24(12-17(16)14-25)20(27)5-4-15-6-7-23(3)10-15/h4-7,10,18-19,26H,8-9,11-14H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-(3-hydroxy-2,2-dimethylcyclobutyl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166401051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).