2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline

C66H113N5 — CID 159131107

IUPAC2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline
SMILESCC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)Cc2ccccc21.CC(C)c1cccc2c1CN(C(C)C)C2.[3H]C1Cc2c(cccc2C(C)C)CN1C(C)C
InChIInChI=1S/2C15H23N.C14H21N.2C11H23N/c1-11(2)14-7-5-6-13-10-16(12(3)4)9-8-15(13)14;1-11(2)15-10-16(12(3)4)9-13-7-5-6-8-14(13)15;1-10(2)13-7-5-6-12-8-15(11(3)4)9-14(12)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h5-7,11-12H,8-10H2,1-4H3;5-8,11-12,15H,9-10H2,1-4H3;5-7,10-11H,8-9H2,1-4H3;2*9-11H,5-8H2,1-4H3/i9T;;;;
InChIKeyKGXDLJBENZMGNY-VILZGYGGSA-N
MW978.67 g/mol
LogP16.29
Rot. Bonds10

About 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline

2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline (PubChem CID 159131107) has the molecular formula C66H113N5 and a molecular weight of 978.67 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline
PubChem CID159131107
Molecular FormulaC66H113N5
Molecular Weight978.67 g/mol
Exact Mass977.91
IUPAC Name2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline
SMILESCC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)Cc2ccccc21.CC(C)c1cccc2c1CN(C(C)C)C2.[3H]C1Cc2c(cccc2C(C)C)CN1C(C)C
InChIInChI=1S/2C15H23N.C14H21N.2C11H23N/c1-11(2)14-7-5-6-13-10-16(12(3)4)9-8-15(13)14;1-11(2)15-10-16(12(3)4)9-13-7-5-6-8-14(13)15;1-10(2)13-7-5-6-12-8-15(11(3)4)9-14(12)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h5-7,11-12H,8-10H2,1-4H3;5-8,11-12,15H,9-10H2,1-4H3;5-7,10-11H,8-9H2,1-4H3;2*9-11H,5-8H2,1-4H3/i9T;;;;
InChIKeyKGXDLJBENZMGNY-VILZGYGGSA-N
XLogP16.29
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.67
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

3,6-di(propan-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;1,3-di(propan-2-yl)cyclohexane;2,5-di(propan-2-yl)-1,3-dihydroisoindole;1,3-di(propan-2-yl)piperidine;2,4-di(propan-2-yl)pyridine;ethane
CID 159391299
7-methyl-1,5-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 170588357
4-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110457310
1-(1-phenylethyl)-3-propan-2-ylpiperidine
CID 134236210
1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
CID 155043779
2-(piperidin-3-ylmethyl)-5-propan-2-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120857784
1,4-di(propan-2-yl)piperidine
CID 21303253
2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 137382327
1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,3-di(propan-2-yl)-2,5-dihydropyrrole;1,4-di(propan-2-yl)piperazine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrole;1,3-di(propan-2-yl)pyrrolidine;methane
CID 159580515
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
2-(1-cyclohexylethyl)-1,3-dihydroisoindol-4-amine
CID 62405781
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline (CID 159131107) is 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline is CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)Cc2ccccc21.CC(C)c1cccc2c1CN(C(C)C)C2.[3H]C1Cc2c(cccc2C(C)C)CN1C(C)C.
What is the InChIKey of 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline?
The InChIKey is KGXDLJBENZMGNY-VILZGYGGSA-N. The full InChI is InChI=1S/2C15H23N.C14H21N.2C11H23N/c1-11(2)14-7-5-6-13-10-16(12(3)4)9-8-15(13)14;1-11(2)15-10-16(12(3)4)9-13-7-5-6-8-14(13)15;1-10(2)13-7-5-6-12-8-15(11(3)4)9-14(12)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h5-7,11-12H,8-10H2,1-4H3;5-8,11-12,15H,9-10H2,1-4H3;5-7,10-11H,8-9H2,1-4H3;2*9-11H,5-8H2,1-4H3/i9T;;;;.
What are the key properties of 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline?
2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline has a molecular weight of 978.67 g/mol, XLogP of 16.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-1,3-dihydroisoindole;2,4-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;2,5-di(propan-2-yl)-3-tritio-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 159131107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).