1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)

C86H135N5O5 — CID 157101043

IUPAC1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(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.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/2C9H11N.C9H10O2.C9H10O.C8H9N.C7H8N2.C7H6O2.7C4H10/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4,8-9H,5H2;1-4H,5H2;7*4H,1-3H3
InChIKeyAFTMPHQVXQSLFZ-UHFFFAOYSA-N
MW1319.06 g/mol
LogP24.14
Rot. Bonds

About 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)

1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline) (PubChem CID 157101043) has the molecular formula C86H135N5O5 and a molecular weight of 1319.06 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline).

Molecular Properties

Compound Name1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)
PubChem CID157101043
Molecular FormulaC86H135N5O5
Molecular Weight1319.06 g/mol
Exact Mass1318.05
IUPAC Name1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(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.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/2C9H11N.C9H10O2.C9H10O.C8H9N.C7H8N2.C7H6O2.7C4H10/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4,8-9H,5H2;1-4H,5H2;7*4H,1-3H3
InChIKeyAFTMPHQVXQSLFZ-UHFFFAOYSA-N
XLogP24.14
TPSA106.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.06
LogP ≤ 524.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(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 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)?
The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline) (CID 157101043) is 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline).
What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)?
The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(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.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)?
The InChIKey is AFTMPHQVXQSLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H10O2.C9H10O.C8H9N.C7H8N2.C7H6O2.7C4H10/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;7*1-4(2)3/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4,8-9H,5H2;1-4H,5H2;7*4H,1-3H3.
What are the key properties of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline)?
1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline) has a molecular weight of 1319.06 g/mol, XLogP of 24.14, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;heptakis(2-methylpropane);bis(1,2,3,4-tetrahydroquinoline) is sourced from PubChem (CID 157101043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).