3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline

C50H72N4 — CID 162098667

IUPAC3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)C1Cc2ccccc2C(C)(C)N1.CC(C)C1Cc2ccccc2CN1.CC(C)C1NC(C)(C)c2ccccc21.CC(C)C1NCc2ccccc21
InChIInChI=1S/C14H21N.C13H19N.C12H17N.C11H15N/c1-10(2)13-9-11-7-5-6-8-12(11)14(3,4)15-13;1-9(2)12-10-7-5-6-8-11(10)13(3,4)14-12;1-9(2)12-7-10-5-3-4-6-11(10)8-13-12;1-8(2)11-10-6-4-3-5-9(10)7-12-11/h5-8,10,13,15H,9H2,1-4H3;5-9,12,14H,1-4H3;3-6,9,12-13H,7-8H2,1-2H3;3-6,8,11-12H,7H2,1-2H3
InChIKeyZEOWSYDXFZNOFC-UHFFFAOYSA-N
MW729.15 g/mol
LogP11.16
Rot. Bonds4

About 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline

3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 162098667) has the molecular formula C50H72N4 and a molecular weight of 729.15 g/mol. Its IUPAC name is 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID162098667
Molecular FormulaC50H72N4
Molecular Weight729.15 g/mol
Exact Mass728.58
IUPAC Name3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)C1Cc2ccccc2C(C)(C)N1.CC(C)C1Cc2ccccc2CN1.CC(C)C1NC(C)(C)c2ccccc21.CC(C)C1NCc2ccccc21
InChIInChI=1S/C14H21N.C13H19N.C12H17N.C11H15N/c1-10(2)13-9-11-7-5-6-8-12(11)14(3,4)15-13;1-9(2)12-10-7-5-6-8-11(10)13(3,4)14-12;1-9(2)12-7-10-5-3-4-6-11(10)8-13-12;1-8(2)11-10-6-4-3-5-9(10)7-12-11/h5-8,10,13,15H,9H2,1-4H3;5-9,12,14H,1-4H3;3-6,9,12-13H,7-8H2,1-2H3;3-6,8,11-12H,7H2,1-2H3
InChIKeyZEOWSYDXFZNOFC-UHFFFAOYSA-N
XLogP11.16
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.15
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (CID 162098667) is 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is CC(C)C1Cc2ccccc2C(C)(C)N1.CC(C)C1Cc2ccccc2CN1.CC(C)C1NC(C)(C)c2ccccc21.CC(C)C1NCc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZEOWSYDXFZNOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C13H19N.C12H17N.C11H15N/c1-10(2)13-9-11-7-5-6-8-12(11)14(3,4)15-13;1-9(2)12-10-7-5-6-8-11(10)13(3,4)14-12;1-9(2)12-7-10-5-3-4-6-11(10)8-13-12;1-8(2)11-10-6-4-3-5-9(10)7-12-11/h5-8,10,13,15H,9H2,1-4H3;5-9,12,14H,1-4H3;3-6,9,12-13H,7-8H2,1-2H3;3-6,8,11-12H,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 729.15 g/mol, XLogP of 11.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-propan-2-yl-1,2-dihydroisoindole;1,1-dimethyl-3-propan-2-yl-3,4-dihydro-2H-isoquinoline;1-propan-2-yl-2,3-dihydro-1H-isoindole;3-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 162098667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).