5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one

C28H29NO2 — CID 123976944

About 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one

5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one (PubChem CID 123976944) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one.

Molecular Properties

• Compound Name: 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
• PubChem CID: 123976944
• Molecular Formula: C28H29NO2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.22
• IUPAC Name: 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
• SMILES: CC12CC=C3C=C4CCC(=O)CC45CCC3(O5)C1CCC2c1ccc2ccncc2c1
• InChI: InChI=1S/C28H29NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3
• InChIKey: QUCYBEBVPHDCOR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?

The IUPAC name of 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one (CID 123976944) is 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one.

What is the SMILES notation for 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?

The canonical SMILES for 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one is CC12CC=C3C=C4CCC(=O)CC45CCC3(O5)C1CCC2c1ccc2ccncc2c1.

What is the InChIKey of 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?

The InChIKey is QUCYBEBVPHDCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25H,4-7,10-12,16H2,1H3.

What are the key properties of 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one?

5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one has a molecular weight of 411.55 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one is sourced from PubChem (CID 123976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).