1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione

C16H21NO2 — CID 143587860

IUPAC1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
SMILESCCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O
InChIInChI=1S/C16H21NO2/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18/h4,7,10H,3,5-6,8-9,11H2,1-2H3
InChIKeyXSDUJFQGDNJQAM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.79
Rot. Bonds4

About 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione

1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione (PubChem CID 143587860) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione.

Molecular Properties

Compound Name1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
PubChem CID143587860
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
SMILESCCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O
InChIInChI=1S/C16H21NO2/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18/h4,7,10H,3,5-6,8-9,11H2,1-2H3
InChIKeyXSDUJFQGDNJQAM-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione 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

1-(5,6-dihydro-1H-isoquinolino[2,1-b]isoquinolin-8-yl)propan-2-one
CID 19353585
1-Propan-2-yl-2,4,7,8-tetrahydroquinolin-3-one
CID 60067173
1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one
CID 90184126
(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
CID 126698302
1-Methyl-2,4,7,8-tetrahydroquinolin-3-one
CID 142262018
1-[4-(4-Methylcyclohepta-1,3,5-trien-1-yl)but-2-enyl]piperidin-4-one
CID 142841829
1-[Cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane
CID 143113320
3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
CID 143587558
N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
CID 143587859
1-[(2-Ethenylcyclohexen-1-yl)-methylamino]propan-2-one;molecular hydrogen
CID 143925702
1-[2-Cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one;ethane
CID 145022205
1-[Cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one
CID 143113321

Frequently Asked Questions

What is the IUPAC name of 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The IUPAC name of 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione (CID 143587860) is 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione.
What is the SMILES notation for 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The canonical SMILES for 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione is CCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O.
What is the InChIKey of 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The InChIKey is XSDUJFQGDNJQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18/h4,7,10H,3,5-6,8-9,11H2,1-2H3.
What are the key properties of 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione has a molecular weight of 259.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione is sourced from PubChem (CID 143587860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).