4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C125H204N10O3 — CID 157169914

About 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 157169914) has the molecular formula C125H204N10O3 and a molecular weight of 1895.07 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
• PubChem CID: 157169914
• Molecular Formula: C125H204N10O3
• Molecular Weight: 1895.07 g/mol
• Exact Mass: 1893.61
• IUPAC Name: 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.2C8H6N2.2C8H9N.C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-9-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;2*1-6H;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4H,5-6H2;20*1-2H3
• InChIKey: ANIOSUVMYVOHFJ-UHFFFAOYSA-N
• XLogP: 38.63
• TPSA: 156.59 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.07
LogP ≤ 5	38.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?

The IUPAC name of 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 157169914) is 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?

The canonical SMILES for 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.

What is the InChIKey of 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?

The InChIKey is ANIOSUVMYVOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.2C8H6N2.2C8H9N.C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-9-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;2*1-6H;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4H,5-6H2;20*1-2H3.

What are the key properties of 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?

4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1895.07 g/mol, XLogP of 38.63, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 157169914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).