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

C137H219N13O3 — CID 158556395

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

4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 158556395) has the molecular formula C137H219N13O3 and a molecular weight of 2096.35 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
• PubChem CID: 158556395
• Molecular Formula: C137H219N13O3
• Molecular Weight: 2096.35 g/mol
• Exact Mass: 2094.74
• IUPAC Name: 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;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.CC.CC.c1cc2c(cn1)CCC2.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.4C8H6N2.C8H9N.C8H8O2.22C2H6/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;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-9-6-10-8;22*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;4*1-6H;4-6H,1-3H2;1-4H,5-6H2;22*1-2H3
• InChIKey: HQIRLOGGEIXKIN-UHFFFAOYSA-N
• XLogP: 42.37
• TPSA: 195.26 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.35
LogP ≤ 5	42.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 158556395) is 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

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

The canonical SMILES for 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;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.CC.CC.c1cc2c(cn1)CCC2.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.

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

The InChIKey is HQIRLOGGEIXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.4C8H6N2.C8H9N.C8H8O2.22C2H6/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;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-7-4-5-9-6-8(7)3-1;1-2-4-8-7(3-1)5-9-6-10-8;22*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;4*1-6H;4-6H,1-3H2;1-4H,5-6H2;22*1-2H3.

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

4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 2096.35 g/mol, XLogP of 42.37, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158556395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).