1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

C16H22N2O2 — CID 143221648

IUPAC1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILESCC(C)=CCn1c2c(cc(C(N)=O)c1=O)CCCCC2
InChIInChI=1S/C16H22N2O2/c1-11(2)8-9-18-14-7-5-3-4-6-12(14)10-13(15(17)19)16(18)20/h8,10H,3-7,9H2,1-2H3,(H2,17,19)
InChIKeyYXDORCNCIOLWKR-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.18
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 143221648) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID143221648
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILESCC(C)=CCn1c2c(cc(C(N)=O)c1=O)CCCCC2
InChIInChI=1S/C16H22N2O2/c1-11(2)8-9-18-14-7-5-3-4-6-12(14)10-13(15(17)19)16(18)20/h8,10H,3-7,9H2,1-2H3,(H2,17,19)
InChIKeyYXDORCNCIOLWKR-UHFFFAOYSA-N
XLogP2.18
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (CID 143221648) is 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is CC(C)=CCn1c2c(cc(C(N)=O)c1=O)CCCCC2.
What is the InChIKey of 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is YXDORCNCIOLWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)8-9-18-14-7-5-3-4-6-12(14)10-13(15(17)19)16(18)20/h8,10H,3-7,9H2,1-2H3,(H2,17,19).
What are the key properties of 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 143221648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).