7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one

C31H36N2O4 — CID 123343426

About 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one

7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one (PubChem CID 123343426) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one
• PubChem CID: 123343426
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one
• SMILES: CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cc(=O)[nH]cc4c3)C2(C)C1
• InChI: InChI=1S/C31H36N2O4/c1-17-14-29(2)21(19-6-5-18-12-26(34)32-16-20(18)11-19)7-8-25(29)31-10-9-30(37-31)15-24(33(3)4)28(36)27(35)23(30)13-22(17)31/h5-7,11-13,16,24-25,27-28,35-36H,8-10,14-15H2,1-4H3,(H,32,34)
• InChIKey: CIAIHQLGWOOMFN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one?

The IUPAC name of 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one (CID 123343426) is 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one.

What is the SMILES notation for 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one?

The canonical SMILES for 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one is CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cc(=O)[nH]cc4c3)C2(C)C1.

What is the InChIKey of 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one?

The InChIKey is CIAIHQLGWOOMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-17-14-29(2)21(19-6-5-18-12-26(34)32-16-20(18)11-19)7-8-25(29)31-10-9-30(37-31)15-24(33(3)4)28(36)27(35)23(30)13-22(17)31/h5-7,11-13,16,24-25,27-28,35-36H,8-10,14-15H2,1-4H3,(H,32,34).

What are the key properties of 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one?

7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one has a molecular weight of 500.64 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[14-(dimethylamino)-12,13-dihydroxy-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 123343426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).