(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

C20H27N3O2 — CID 166401060

IUPAC(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
SMILESCC(C)/C=C/C(=O)N1CC2=C(C1)CN(C(=O)CC(C)n1cccc1)C2
InChIInChI=1S/C20H27N3O2/c1-15(2)6-7-19(24)22-11-17-13-23(14-18(17)12-22)20(25)10-16(3)21-8-4-5-9-21/h4-9,15-16H,10-14H2,1-3H3/b7-6+
InChIKeyVEMQNMAVZCEILP-VOTSOKGWSA-N
MW341.46 g/mol
LogP2.63
Rot. Bonds5

About (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

(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 (PubChem CID 166401060) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166401060
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(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
SMILESCC(C)/C=C/C(=O)N1CC2=C(C1)CN(C(=O)CC(C)n1cccc1)C2
InChIInChI=1S/C20H27N3O2/c1-15(2)6-7-19(24)22-11-17-13-23(14-18(17)12-22)20(25)10-16(3)21-8-4-5-9-21/h4-9,15-16H,10-14H2,1-3H3/b7-6+
InChIKeyVEMQNMAVZCEILP-VOTSOKGWSA-N
XLogP2.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-di(pyrrol-1-yl)butan-1-one
CID 135036622
3-pyrrol-1-ylbutanoyl chloride
CID 54402977
(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95158097
(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95336243
3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
(3S)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96511729
N-(4,6-dimethyl-2-pyridinyl)-3-pyrrol-1-ylbutanamide
CID 174332471
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(3R)-3-imidazol-1-yl-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
CID 96572175
3-imidazol-1-yl-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
CID 70711948
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)/C=C/C(=O)N1CC2=C(C1)CN(C(=O)CC(C)n1cccc1)C2.
What is the InChIKey of (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?
The InChIKey is VEMQNMAVZCEILP-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(2)6-7-19(24)22-11-17-13-23(14-18(17)12-22)20(25)10-16(3)21-8-4-5-9-21/h4-9,15-16H,10-14H2,1-3H3/b7-6+.
What are the key properties of (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?
(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 has a molecular weight of 341.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166401060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).