8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one

C28H31NO2 — CID 123377204

IUPAC8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one
SMILESCC12CC=C3C=C4CCC(=O)CC4(O)CCC3C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO2/c1-27-11-8-19-15-22-4-5-23(30)16-28(22,31)12-9-24(19)26(27)7-6-25(27)20-3-2-18-10-13-29-17-21(18)14-20/h2-3,8,10,13-15,17,24-26,31H,4-7,9,11-12,16H2,1H3
InChIKeyUCWPNCDHKDTWGR-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.89
Rot. Bonds1

About 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one

8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one (PubChem CID 123377204) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one.

Molecular Properties

Compound Name8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one
PubChem CID123377204
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one
SMILESCC12CC=C3C=C4CCC(=O)CC4(O)CCC3C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H31NO2/c1-27-11-8-19-15-22-4-5-23(30)16-28(22,31)12-9-24(19)26(27)7-6-25(27)20-3-2-18-10-13-29-17-21(18)14-20/h2-3,8,10,13-15,17,24-26,31H,4-7,9,11-12,16H2,1H3
InChIKeyUCWPNCDHKDTWGR-UHFFFAOYSA-N
XLogP5.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one?
The IUPAC name of 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one (CID 123377204) is 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one.
What is the SMILES notation for 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one?
The canonical SMILES for 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one is CC12CC=C3C=C4CCC(=O)CC4(O)CCC3C1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one?
The InChIKey is UCWPNCDHKDTWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-27-11-8-19-15-22-4-5-23(30)16-28(22,31)12-9-24(19)26(27)7-6-25(27)20-3-2-18-10-13-29-17-21(18)14-20/h2-3,8,10,13-15,17,24-26,31H,4-7,9,11-12,16H2,1H3.
What are the key properties of 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one?
8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one has a molecular weight of 413.56 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one is sourced from PubChem (CID 123377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).