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

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).