(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol

C30H38N2O4 — CID 90340903

IUPAC(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ccncc56)[C@@]2(C)CCC4(O)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38N2O4/c1-27-10-12-29(35)15-22-25(33)26(34)23(32(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)19-6-4-5-18-9-14-31-17-20(18)19/h4-7,9,14,17,22-26,33-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeyXPESPZLMWFWGTF-RJOYRUOZSA-N
MW490.64 g/mol
LogP3.53
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol

(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol (PubChem CID 90340903) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol
PubChem CID90340903
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ccncc56)[C@@]2(C)CCC4(O)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38N2O4/c1-27-10-12-29(35)15-22-25(33)26(34)23(32(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)19-6-4-5-18-9-14-31-17-20(18)19/h4-7,9,14,17,22-26,33-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeyXPESPZLMWFWGTF-RJOYRUOZSA-N
XLogP3.53
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol (CID 90340903) is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ccncc56)[C@@]2(C)CCC4(O)CC3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol?
The InChIKey is XPESPZLMWFWGTF-RJOYRUOZSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-27-10-12-29(35)15-22-25(33)26(34)23(32(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)19-6-4-5-18-9-14-31-17-20(18)19/h4-7,9,14,17,22-26,33-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol?
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol has a molecular weight of 490.64 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-9,12,13-triol is sourced from PubChem (CID 90340903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).