2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione

C73H103N5O4 — CID 169424149

IUPAC2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.CC(C)c1ccc2c(c1)CC(=O)N(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2=O.CC(C)c1ccc2c(c1)CN(C(C)C)C2
InChIInChI=1S/2C15H21NO.C15H23N.C14H17NO2.C14H21N/c1-10(2)12-5-6-13-9-16(11(3)4)15(17)8-14(13)7-12;1-10(2)12-5-6-14-13(9-12)7-8-16(11(3)4)15(14)17;1-11(2)13-5-6-15-10-16(12(3)4)8-7-14(15)9-13;1-8(2)10-5-6-11-12(7-10)14(17)15(9(3)4)13(11)16;1-10(2)12-5-6-13-8-15(11(3)4)9-14(13)7-12/h5-7,10-11H,8-9H2,1-4H3;5-6,9-11H,7-8H2,1-4H3;5-6,9,11-12H,7-8,10H2,1-4H3;5-9H,1-4H3;5-7,10-11H,8-9H2,1-4H3
InChIKeyBPHSJRFIIUVNEL-UHFFFAOYSA-N
MW1114.66 g/mol
LogP16.24
Rot. Bonds10

About 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione

2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione (PubChem CID 169424149) has the molecular formula C73H103N5O4 and a molecular weight of 1114.66 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione
PubChem CID169424149
Molecular FormulaC73H103N5O4
Molecular Weight1114.66 g/mol
Exact Mass1113.80
IUPAC Name2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.CC(C)c1ccc2c(c1)CC(=O)N(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2=O.CC(C)c1ccc2c(c1)CN(C(C)C)C2
InChIInChI=1S/2C15H21NO.C15H23N.C14H17NO2.C14H21N/c1-10(2)12-5-6-13-9-16(11(3)4)15(17)8-14(13)7-12;1-10(2)12-5-6-14-13(9-12)7-8-16(11(3)4)15(14)17;1-11(2)13-5-6-15-10-16(12(3)4)8-7-14(15)9-13;1-8(2)10-5-6-11-12(7-10)14(17)15(9(3)4)13(11)16;1-10(2)12-5-6-13-8-15(11(3)4)9-14(13)7-12/h5-7,10-11H,8-9H2,1-4H3;5-6,9-11H,7-8H2,1-4H3;5-6,9,11-12H,7-8,10H2,1-4H3;5-9H,1-4H3;5-7,10-11H,8-9H2,1-4H3
InChIKeyBPHSJRFIIUVNEL-UHFFFAOYSA-N
XLogP16.24
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.66
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione (CID 169424149) is 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione is CC(C)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.CC(C)c1ccc2c(c1)CC(=O)N(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2.CC(C)c1ccc2c(c1)CCN(C(C)C)C2=O.CC(C)c1ccc2c(c1)CN(C(C)C)C2.
What is the InChIKey of 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione?
The InChIKey is BPHSJRFIIUVNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21NO.C15H23N.C14H17NO2.C14H21N/c1-10(2)12-5-6-13-9-16(11(3)4)15(17)8-14(13)7-12;1-10(2)12-5-6-14-13(9-12)7-8-16(11(3)4)15(14)17;1-11(2)13-5-6-15-10-16(12(3)4)8-7-14(15)9-13;1-8(2)10-5-6-11-12(7-10)14(17)15(9(3)4)13(11)16;1-10(2)12-5-6-13-8-15(11(3)4)9-14(13)7-12/h5-7,10-11H,8-9H2,1-4H3;5-6,9-11H,7-8H2,1-4H3;5-6,9,11-12H,7-8,10H2,1-4H3;5-9H,1-4H3;5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione?
2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione has a molecular weight of 1114.66 g/mol, XLogP of 16.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-1,3-dihydroisoindole;2,6-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline;2,6-di(propan-2-yl)-1,4-dihydroisoquinolin-3-one;2,6-di(propan-2-yl)-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 169424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).