9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C30H35ClN2O3 — CID 123923715

About 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 123923715) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

• Compound Name: 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• PubChem CID: 123923715
• Molecular Formula: C30H35ClN2O3
• Molecular Weight: 507.07 g/mol
• Exact Mass: 506.23
• IUPAC Name: 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C2CC=C(c5cccc6ncccc56)C2(C)CCC4(Cl)C=C3C(O)C1O
• InChI: InChI=1S/C30H35ClN2O3/c1-27-11-13-29(31)16-21-25(34)26(35)23(33(2)3)17-28(21)12-14-30(29,36-28)24(27)10-9-20(27)18-6-4-8-22-19(18)7-5-15-32-22/h4-9,15-16,23-26,34-35H,10-14,17H2,1-3H3
• InChIKey: ILLVDKOFPUWUQY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The IUPAC name of 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 123923715) is 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

What is the SMILES notation for 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The canonical SMILES for 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(c5cccc6ncccc56)C2(C)CCC4(Cl)C=C3C(O)C1O.

What is the InChIKey of 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The InChIKey is ILLVDKOFPUWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-27-11-13-29(31)16-21-25(34)26(35)23(33(2)3)17-28(21)12-14-30(29,36-28)24(27)10-9-20(27)18-6-4-8-22-19(18)7-5-15-32-22/h4-9,15-16,23-26,34-35H,10-14,17H2,1-3H3.

What are the key properties of 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 507.07 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 123923715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).