(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol

C30H36N2O2 — CID 163111276

About (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol

(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol (PubChem CID 163111276) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
• PubChem CID: 163111276
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
• SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](c2cccc3ccncc23)CC[C@H]14
• InChI: InChI=1S/C30H36N2O2/c1-28-11-9-20-15-21-16-26(33)25(32(2)3)17-29(21)12-13-30(20,34-29)27(28)8-7-24(28)22-6-4-5-19-10-14-31-18-23(19)22/h4-6,10,14-16,18,24-27,33H,7-9,11-13,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: MQWDWQSHVZARAC-KDHYMLRHSA-N
• XLogP: 5.38
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol?

The IUPAC name of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol (CID 163111276) is (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol.

What is the SMILES notation for (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol?

The canonical SMILES for (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](c2cccc3ccncc23)CC[C@H]14.

What is the InChIKey of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol?

The InChIKey is MQWDWQSHVZARAC-KDHYMLRHSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-28-11-9-20-15-21-16-26(33)25(32(2)3)17-29(21)12-13-30(20,34-29)27(28)8-7-24(28)22-6-4-5-19-10-14-31-18-23(19)22/h4-6,10,14-16,18,24-27,33H,7-9,11-13,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol?

(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol has a molecular weight of 456.63 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol is sourced from PubChem (CID 163111276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).