(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol

C30H36N2O2 — CID 16736906

IUPAC(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](c2ccc3ccncc3c2)CC[C@H]14
InChIInChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyZIMMLBWISNFYGV-KDHYMLRHSA-N
MW456.63 g/mol
LogP5.38
Rot. Bonds2

About (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-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-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol (PubChem CID 16736906) 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-7-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-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
PubChem CID16736906
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](c2ccc3ccncc3c2)CC[C@H]14
InChIInChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyZIMMLBWISNFYGV-KDHYMLRHSA-N
XLogP5.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-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-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol (CID 16736906) is (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-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-7-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-7-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](c2ccc3ccncc3c2)CC[C@H]14.
What is the InChIKey of (1S,2R,5S,6R,13S,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol?
The InChIKey is ZIMMLBWISNFYGV-KDHYMLRHSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/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-7-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-7-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-7-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 16736906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).