4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C87H134N2O8 — CID 159214128

IUPAC4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2c1OCCO2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/2C9H11N.C9H10O2.C9H10.2C8H8O2.C7H6O2.7C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2-4H,5-6H2,1H3;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;1-4H,5H2;7*4H,1-3H3
InChIKeyKQVVTNVZDXUOMJ-UHFFFAOYSA-N
MW1336.03 g/mol
LogP23.38
Rot. Bonds

About 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 159214128) has the molecular formula C87H134N2O8 and a molecular weight of 1336.03 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
PubChem CID159214128
Molecular FormulaC87H134N2O8
Molecular Weight1336.03 g/mol
Exact Mass1335.01
IUPAC Name4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2c1OCCO2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/2C9H11N.C9H10O2.C9H10.2C8H8O2.C7H6O2.7C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2-4H,5-6H2,1H3;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;1-4H,5H2;7*4H,1-3H3
InChIKeyKQVVTNVZDXUOMJ-UHFFFAOYSA-N
XLogP23.38
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.03
LogP ≤ 523.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 159214128) is 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1cccc2c1OCCO2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The InChIKey is KQVVTNVZDXUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H10O2.C9H10.2C8H8O2.C7H6O2.7C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2-4H,5-6H2,1H3;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;1-4H,5H2;7*4H,1-3H3.
What are the key properties of 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 1336.03 g/mol, XLogP of 23.38, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1,4-benzodioxine;heptakis(2-methylpropane);1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159214128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).