4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H21N3O2 — CID 4798608

IUPAC4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCCCC1
InChIInChI=1S/C18H21N3O2/c1-13-16(17(22)20-14-8-4-2-3-5-9-14)15(12-19)18(23-13)21-10-6-7-11-21/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyXJYSHQZERYNZTL-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.70
Rot. Bonds3

About 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 4798608) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID4798608
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCCCC1
InChIInChI=1S/C18H21N3O2/c1-13-16(17(22)20-14-8-4-2-3-5-9-14)15(12-19)18(23-13)21-10-6-7-11-21/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyXJYSHQZERYNZTL-UHFFFAOYSA-N
XLogP3.70
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-methyl-5-(1H-pyrrol-1-yl)furan-3-carboxylic acid
CID 4962350
2,4,5-trimethyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
CID 32977907
N-[(2-methoxy-3-pyridinyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 37485352
N-[(2-ethoxy-3-pyridinyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 37487154
2,4,5-trimethyl-N-(2-pyridin-3-ylethyl)furan-3-carboxamide
CID 39561336
2,4,5-trimethyl-N-(pyridin-2-ylmethyl)furan-3-carboxamide
CID 40054386
N-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 56819892
1-methyl-N-[7-(2-methylfuran-3-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
CID 118741160
N-[(4-chlorophenyl)methyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 4798599
4,5-Dimethyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 10679114
N-{4-[(Dimethylamino)methyl]-1-[(pyridin-3-YL)methyl]pyrrolidin-3-YL}-2-methylfuran-3-carboxamide
CID 91923180
2,5-dimethyl-N-(2-pyridin-4-ylethyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carboxamide
CID 110876646

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 4798608) is 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCCCCC1.
What is the InChIKey of 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is XJYSHQZERYNZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-16(17(22)20-14-8-4-2-3-5-9-14)15(12-19)18(23-13)21-10-6-7-11-21/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,20,22).
What are the key properties of 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-cycloheptyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 4798608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).