5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C31H37N3O3 — CID 123635020

About 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123635020) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

• Compound Name: 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• PubChem CID: 123635020
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• SMILES: CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cc(N)ncc4c3)C2(C)C1
• InChI: InChI=1S/C31H37N3O3/c1-17-14-29(2)21(19-6-5-18-12-26(32)33-16-20(18)11-19)7-8-25(29)31-10-9-30(37-31)15-24(34(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,(H2,32,33)
• InChIKey: SLURCOOEBOQGDL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The IUPAC name of 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123635020) is 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

What is the SMILES notation for 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The canonical SMILES for 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CC1=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cc(N)ncc4c3)C2(C)C1.

What is the InChIKey of 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The InChIKey is SLURCOOEBOQGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-17-14-29(2)21(19-6-5-18-12-26(32)33-16-20(18)11-19)7-8-25(29)31-10-9-30(37-31)15-24(34(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,(H2,32,33).

What are the key properties of 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 499.66 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123635020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).