5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile

C18H21N3O2 — CID 95138891

IUPAC5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C18H21N3O2/c1-13-6-5-10-20(11-7-13)17(22)16-14(2)23-18(15(16)12-19)21-8-3-4-9-21/h3-4,8-9,13H,5-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyGSNHIJUPYTZAEH-ZDUSSCGKSA-N
MW311.38 g/mol
LogP3.51
Rot. Bonds2

About 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile

5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile (PubChem CID 95138891) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
PubChem CID95138891
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C18H21N3O2/c1-13-6-5-10-20(11-7-13)17(22)16-14(2)23-18(15(16)12-19)21-8-3-4-9-21/h3-4,8-9,13H,5-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyGSNHIJUPYTZAEH-ZDUSSCGKSA-N
XLogP3.51
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 111562107
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
4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 31188867
tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate
CID 86916941
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782461
4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46539819
4-cyano-2-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 35254740
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822393
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 39965502
4-cyano-2-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)-5-pyrrol-1-ylfuran-3-carboxamide
CID 75526314

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The IUPAC name of 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile (CID 95138891) is 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile.
What is the SMILES notation for 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The canonical SMILES for 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile is Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C)CC1.
What is the InChIKey of 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
The InChIKey is GSNHIJUPYTZAEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-6-5-10-20(11-7-13)17(22)16-14(2)23-18(15(16)12-19)21-8-3-4-9-21/h3-4,8-9,13H,5-7,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile?
5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile is sourced from PubChem (CID 95138891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).