4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C87H147N5O5 — CID 157220109

About 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 157220109) has the molecular formula C87H147N5O5 and a molecular weight of 1343.16 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 157220109
• Molecular Formula: C87H147N5O5
• Molecular Weight: 1343.16 g/mol
• Exact Mass: 1342.14
• IUPAC Name: 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2ncncc2c1.c1cnc2c(c1)CCC2
• InChI: InChI=1S/2C9H11N.C9H10O.C8H6N2.C8H9N.2C8H8O2.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;14*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-4H,5-7H2;1-6H;2,4,6H,1,3,5H2;2*1-4H,5-6H2;14*1-2H3
• InChIKey: ASWOLXCNEIKJGI-UHFFFAOYSA-N
• XLogP: 25.71
• TPSA: 108.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1343.16
LogP ≤ 5	25.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 157220109) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2ncncc2c1.c1cnc2c(c1)CCC2.

What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is ASWOLXCNEIKJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H10O.C8H6N2.C8H9N.2C8H8O2.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;14*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-4H,5-7H2;1-6H;2,4,6H,1,3,5H2;2*1-4H,5-6H2;14*1-2H3.

What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 1343.16 g/mol, XLogP of 25.71, 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;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157220109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).