5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile

C21H25N5O4 — CID 78808972

IUPAC5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H25N5O4/c1-16-19(17(14-22)21(30-16)26-4-2-3-5-26)20(28)25-8-6-23(7-9-25)15-18(27)24-10-12-29-13-11-24/h2-5H,6-13,15H2,1H3
InChIKeyNUXAMNJMIUZLJT-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.87
Rot. Bonds4

About 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile

5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile (PubChem CID 78808972) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
PubChem CID78808972
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H25N5O4/c1-16-19(17(14-22)21(30-16)26-4-2-3-5-26)20(28)25-8-6-23(7-9-25)15-18(27)24-10-12-29-13-11-24/h2-5H,6-13,15H2,1H3
InChIKeyNUXAMNJMIUZLJT-UHFFFAOYSA-N
XLogP0.87
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Analyze 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile with MolForge

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Related Compounds

tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate
CID 86916941
5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
CID 95138891
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 39965502
4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 97001578
1-morpholin-4-yl-2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17402282
2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 17441973
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782461
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46398876
4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86983100
1-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55496052
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78800961
2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylethanone
CID 129368099

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The IUPAC name of 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile (CID 78808972) is 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile.
What is the SMILES notation for 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The canonical SMILES for 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile is Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The InChIKey is NUXAMNJMIUZLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-16-19(17(14-22)21(30-16)26-4-2-3-5-26)20(28)25-8-6-23(7-9-25)15-18(27)24-10-12-29-13-11-24/h2-5H,6-13,15H2,1H3.
What are the key properties of 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile has a molecular weight of 411.46 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile is sourced from PubChem (CID 78808972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).