1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C99H171N5O3S — CID 158465584

About 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 158465584) has the molecular formula C99H171N5O3S and a molecular weight of 1511.56 g/mol. Its IUPAC name is 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 158465584
• Molecular Formula: C99H171N5O3S
• Molecular Weight: 1511.56 g/mol
• Exact Mass: 1510.31
• IUPAC Name: 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;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.CC.CC.c1cc2c(cn1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1cnc2c(c1)CCC2
• InChI: InChI=1S/2C9H11N.C9H10O.C9H10S.3C8H9N.C7H6O2.16C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;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)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;16*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2*1-2,4,6H,3,5,7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;1-4H,5H2;16*1-2H3
• InChIKey: HFSCMBGMCLDKEO-UHFFFAOYSA-N
• XLogP: 30.74
• TPSA: 89.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1511.56
LogP ≤ 5	30.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 158465584) is 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;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.CC.CC.c1cc2c(cn1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1cnc2c(c1)CCC2.

What is the InChIKey of 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is HFSCMBGMCLDKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H10O.C9H10S.3C8H9N.C7H6O2.16C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;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)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;16*1-2/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;2*1-2,4,6H,3,5,7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;1-4H,5H2;16*1-2H3.

What are the key properties of 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 1511.56 g/mol, XLogP of 30.74, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158465584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).