5-(1-chloroisoquinolin-6-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

C31H35ClN2O3 — CID 123726048

About 5-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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 123726048) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is 5-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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: 123726048
• Molecular Formula: C31H35ClN2O3
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.23
• IUPAC Name: 5-(1-chloroisoquinolin-6-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(c3ccc4c(Cl)nccc4c3)C2(C)C1
• InChI: InChI=1S/C31H35ClN2O3/c1-17-15-29(2)21(19-5-6-20-18(13-19)9-12-33-28(20)32)7-8-25(29)31-11-10-30(37-31)16-24(34(3)4)27(36)26(35)23(30)14-22(17)31/h5-7,9,12-14,24-27,35-36H,8,10-11,15-16H2,1-4H3
• InChIKey: ADADLQVCKJIWBO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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 123726048) is 5-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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(c3ccc4c(Cl)nccc4c3)C2(C)C1.

What is the InChIKey of 5-(1-chloroisoquinolin-6-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 ADADLQVCKJIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-17-15-29(2)21(19-5-6-20-18(13-19)9-12-33-28(20)32)7-8-25(29)31-11-10-30(37-31)16-24(34(3)4)27(36)26(35)23(30)14-22(17)31/h5-7,9,12-14,24-27,35-36H,8,10-11,15-16H2,1-4H3.

What are the key properties of 5-(1-chloroisoquinolin-6-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-(1-chloroisoquinolin-6-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 519.09 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-chloroisoquinolin-6-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 123726048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).