14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C32H38N2O3 — CID 123926196

IUPAC14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccc6ccncc56)=CCC42)C=C3C(O)C1O
InChIInChI=1S/C32H38N2O3/c1-29(2)16-20-15-24-27(35)28(36)25(34(4)5)17-31(24)12-13-32(20,37-31)26-10-9-23(30(26,29)3)21-8-6-7-19-11-14-33-18-22(19)21/h6-9,11,14-16,18,25-28,35-36H,10,12-13,17H2,1-5H3
InChIKeyDUDKIVAZMYQTHD-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.89
Rot. Bonds2

About 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123926196) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

Compound Name14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID123926196
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccc6ccncc56)=CCC42)C=C3C(O)C1O
InChIInChI=1S/C32H38N2O3/c1-29(2)16-20-15-24-27(35)28(36)25(34(4)5)17-31(24)12-13-32(20,37-31)26-10-9-23(30(26,29)3)21-8-6-7-19-11-14-33-18-22(19)21/h6-9,11,14-16,18,25-28,35-36H,10,12-13,17H2,1-5H3
InChIKeyDUDKIVAZMYQTHD-UHFFFAOYSA-N
XLogP4.89
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol with MolForge

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Related Compounds

14-(dimethylamino)-6,7,7-trimethyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123984023
7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol
CID 123538238
(2R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 118603269
14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123279687
(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340552
(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
14-(dimethylamino)-6,7-dimethyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123513927
14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 123505580
5-(1-chloroisoquinolin-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123726048
14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one
CID 74348698
(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
14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123635725

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The IUPAC name of 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123926196) is 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.
What is the SMILES notation for 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The canonical SMILES for 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccc6ccncc56)=CCC42)C=C3C(O)C1O.
What is the InChIKey of 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is DUDKIVAZMYQTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-29(2)16-20-15-24-27(35)28(36)25(34(4)5)17-31(24)12-13-32(20,37-31)26-10-9-23(30(26,29)3)21-8-6-7-19-11-14-33-18-22(19)21/h6-9,11,14-16,18,25-28,35-36H,10,12-13,17H2,1-5H3.
What are the key properties of 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 498.67 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123926196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).