4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine

C31H44N2 — CID 5231724

IUPAC4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine
SMILESCCC1(CC)C2CC(C#CC3=CCNC=C3)CCC2C2CCC(C#CC3CCNCC3)CC21
InChIInChI=1S/C31H44N2/c1-3-31(4-2)29-21-25(7-5-23-13-17-32-18-14-23)9-11-27(29)28-12-10-26(22-30(28)31)8-6-24-15-19-33-20-16-24/h13-14,17,24-30,32-33H,3-4,9-12,15-16,18-22H2,1-2H3
InChIKeyVRPLPLZWMVAYKR-UHFFFAOYSA-N
MW444.71 g/mol
LogP5.92
Rot. Bonds2

About 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine

4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine (PubChem CID 5231724) has the molecular formula C31H44N2 and a molecular weight of 444.71 g/mol. Its IUPAC name is 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine.

Molecular Properties

Compound Name4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine
PubChem CID5231724
Molecular FormulaC31H44N2
Molecular Weight444.71 g/mol
Exact Mass444.35
IUPAC Name4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine
SMILESCCC1(CC)C2CC(C#CC3=CCNC=C3)CCC2C2CCC(C#CC3CCNCC3)CC21
InChIInChI=1S/C31H44N2/c1-3-31(4-2)29-21-25(7-5-23-13-17-32-18-14-23)9-11-27(29)28-12-10-26(22-30(28)31)8-6-24-15-19-33-20-16-24/h13-14,17,24-30,32-33H,3-4,9-12,15-16,18-22H2,1-2H3
InChIKeyVRPLPLZWMVAYKR-UHFFFAOYSA-N
XLogP5.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine 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

azanide;dichloromercury;4-[2-[9,9-diethyl-7-(2-piperidin-1-id-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-2H-pyridin-1-ide;mercury(1+)
CID 5231723
4-(2-phenylethynyl)piperidine;hydrochloride
CID 57421840
4-(2-piperidin-4-ylethenyl)-1,2-dihydropyridine
CID 5232812
4-[3,4,5-tri(piperidin-4-yl)thiophen-2-yl]-1,2-dihydropyridine
CID 5247925
2-(1,2-dihydropyridin-4-yl)-4,6-di(piperidin-4-yl)-1,3,5-triazinane
CID 5246784
N,N-dimethyl-3-piperidin-4-ylprop-2-yn-1-amine
CID 121206999
2-(2-piperidin-4-ylethynyl)pyridine;dihydrochloride
CID 91623946
3-piperidin-4-ylprop-2-yn-1-ol;hydrochloride
CID 121207000
4-(2-cyclopropylethynyl)-6-ethylpyrimidine
CID 122242606
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one
CID 122550046
1-(2-cyclopropylethynyl)-2-ethylbenzene
CID 130055738

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine?
The IUPAC name of 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine (CID 5231724) is 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine.
What is the SMILES notation for 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine?
The canonical SMILES for 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine is CCC1(CC)C2CC(C#CC3=CCNC=C3)CCC2C2CCC(C#CC3CCNCC3)CC21.
What is the InChIKey of 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine?
The InChIKey is VRPLPLZWMVAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2/c1-3-31(4-2)29-21-25(7-5-23-13-17-32-18-14-23)9-11-27(29)28-12-10-26(22-30(28)31)8-6-24-15-19-33-20-16-24/h13-14,17,24-30,32-33H,3-4,9-12,15-16,18-22H2,1-2H3.
What are the key properties of 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine?
4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine has a molecular weight of 444.71 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9,9-diethyl-7-(2-piperidin-4-ylethynyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]ethynyl]-1,2-dihydropyridine is sourced from PubChem (CID 5231724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).