1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline

C100H113N3O3 — CID 162223926

IUPAC1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline
SMILESC1=Cc2ccccc2OC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2
InChIInChI=1S/3C10H12.3C9H11N.C9H8O.3C9H10.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7/h3*1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-4,10H,5-7H2;1-6H,7H2;3*1-2,4-5H,3,6-7H2;1-4H,5H2
InChIKeyZUMQFKDIXXSIIR-UHFFFAOYSA-N
MW1405.02 g/mol
LogP22.44
Rot. Bonds

About 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline (PubChem CID 162223926) has the molecular formula C100H113N3O3 and a molecular weight of 1405.02 g/mol. Its IUPAC name is 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline
PubChem CID162223926
Molecular FormulaC100H113N3O3
Molecular Weight1405.02 g/mol
Exact Mass1403.88
IUPAC Name1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline
SMILESC1=Cc2ccccc2OC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2
InChIInChI=1S/3C10H12.3C9H11N.C9H8O.3C9H10.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7/h3*1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-4,10H,5-7H2;1-6H,7H2;3*1-2,4-5H,3,6-7H2;1-4H,5H2
InChIKeyZUMQFKDIXXSIIR-UHFFFAOYSA-N
XLogP22.44
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.02
LogP ≤ 522.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

2,3-dihydro-1H-indole;1,2,3,4-tetrahydroisoquinoline
CID 159567822
1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 166454859
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
2H-chromene;methane;molybdenum;vanadium
CID 173308227
CID 174785352
CID 174785352
CID 174654429
CID 174654429
CID 173043361
CID 173043361
2H-chromene;manganese;methane;molybdenum
CID 175353491
2H-chromene;chromium(3+);trichloride;hydrate
CID 174619149
1,2,3,4-tetrahydroquinoline;hydrobromide
CID 19771761
2H-chromene;gold
CID 87399777
2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene
CID 14892737

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline?
The IUPAC name of 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline (CID 162223926) is 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline is C1=Cc2ccccc2OC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline?
The InChIKey is ZUMQFKDIXXSIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H12.3C9H11N.C9H8O.3C9H10.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;1-2-4-7-6(3-1)8-5-9-7/h3*1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-4,10H,5-7H2;1-6H,7H2;3*1-2,4-5H,3,6-7H2;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline?
1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline has a molecular weight of 1405.02 g/mol, XLogP of 22.44, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2H-chromene;tris(2,3-dihydro-1H-indene);bis(1,2,3,4-tetrahydroisoquinoline);tris(1,2,3,4-tetrahydronaphthalene);1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 162223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).