ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole

C25H33N3 — CID 145172538

IUPACethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole
SMILESCC.CC.c1ccc(N2CCC(C3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C21H21N3.2C2H6/c1-2-6-17(7-3-1)23-12-10-16(11-13-23)21-19-9-5-4-8-18(19)20-14-22-15-24(20)21;2*1-2/h1-9,14-16,21H,10-13H2;2*1-2H3
InChIKeyORACXBCDZWLPIZ-UHFFFAOYSA-N
MW375.56 g/mol
LogP6.42
Rot. Bonds2

About ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole

ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole (PubChem CID 145172538) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Nameethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole
PubChem CID145172538
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Nameethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole
SMILESCC.CC.c1ccc(N2CCC(C3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C21H21N3.2C2H6/c1-2-6-17(7-3-1)23-12-10-16(11-13-23)21-19-9-5-4-8-18(19)20-14-22-15-24(20)21;2*1-2/h1-9,14-16,21H,10-13H2;2*1-2H3
InChIKeyORACXBCDZWLPIZ-UHFFFAOYSA-N
XLogP6.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 134462553
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360722
4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
CID 137374425
4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
CID 137374490
5-(3,3-dimethylcyclobutyl)-5H-imidazo[5,1-a]isoindole
CID 137374403
7-(1-phenylpiperidin-4-yl)-4,6-diazatricyclo[6.5.0.02,6]trideca-1(8),2,4,9,12-pentaene
CID 145172535
(2R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-ol
CID 137412980
5-(2-methyl-4,5,6,7-tetrahydro-2H-indol-5-yl)-5H-imidazo[5,1-a]isoindole
CID 175231273
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
trans-(1R,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylcyclopentan-1-ol
CID 137405749

Frequently Asked Questions

What is the IUPAC name of ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole?
The IUPAC name of ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole (CID 145172538) is ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole is CC.CC.c1ccc(N2CCC(C3c4ccccc4-c4cncn43)CC2)cc1.
What is the InChIKey of ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole?
The InChIKey is ORACXBCDZWLPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3.2C2H6/c1-2-6-17(7-3-1)23-12-10-16(11-13-23)21-19-9-5-4-8-18(19)20-14-22-15-24(20)21;2*1-2/h1-9,14-16,21H,10-13H2;2*1-2H3.
What are the key properties of ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole?
ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole has a molecular weight of 375.56 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 145172538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).