(1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol

C31H33F3N2O2 — CID 144682691

About (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol

(1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol (PubChem CID 144682691) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol.

Molecular Properties

• Compound Name: (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol
• PubChem CID: 144682691
• Molecular Formula: C31H33F3N2O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol
• SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=C(C(F)(F)F)CC2(C)C(c5cccc6ccncc56)=CCC24)C=C3CC1O
• InChI: InChI=1S/C31H33F3N2O2/c1-28-15-24(31(32,33)34)23-13-19-14-26(37)25(36(2)3)16-29(19)10-11-30(23,38-29)27(28)8-7-22(28)20-6-4-5-18-9-12-35-17-21(18)20/h4-7,9,12-13,17,25-27,37H,8,10-11,14-16H2,1-3H3/t25-,26?,27?,28?,29+,30+/m0/s1
• InChIKey: IUJGJAZMBNPKJW-GVUZSMCJSA-N
• XLogP: 6.22
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol?

The IUPAC name of (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol (CID 144682691) is (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol.

What is the SMILES notation for (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol?

The canonical SMILES for (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=C(C(F)(F)F)CC2(C)C(c5cccc6ccncc56)=CCC24)C=C3CC1O.

What is the InChIKey of (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol?

The InChIKey is IUJGJAZMBNPKJW-GVUZSMCJSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-28-15-24(31(32,33)34)23-13-19-14-26(37)25(36(2)3)16-29(19)10-11-30(23,38-29)27(28)8-7-22(28)20-6-4-5-18-9-12-35-17-21(18)20/h4-7,9,12-13,17,25-27,37H,8,10-11,14-16H2,1-3H3/t25-,26?,27?,28?,29+,30+/m0/s1.

What are the key properties of (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol?

(1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol has a molecular weight of 522.61 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-13-ol is sourced from PubChem (CID 144682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).