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

C31H36N2O3 — CID 123513927

IUPAC14-(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
SMILESCC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4ncccc4c3)C12C
InChIInChI=1S/C31H36N2O3/c1-18-14-21-16-23-27(34)28(35)25(33(3)4)17-30(23)11-12-31(21,36-30)26-10-8-22(29(18,26)2)19-7-9-24-20(15-19)6-5-13-32-24/h5-9,13-16,18,25-28,34-35H,10-12,17H2,1-4H3
InChIKeyGKXYDBJEFSYCPL-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.50
Rot. Bonds2

About 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

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 (PubChem CID 123513927) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID123513927
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name14-(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
SMILESCC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4ncccc4c3)C12C
InChIInChI=1S/C31H36N2O3/c1-18-14-21-16-23-27(34)28(35)25(33(3)4)17-30(23)11-12-31(21,36-30)26-10-8-22(29(18,26)2)19-7-9-24-20(15-19)6-5-13-32-24/h5-9,13-16,18,25-28,34-35H,10-12,17H2,1-4H3
InChIKeyGKXYDBJEFSYCPL-UHFFFAOYSA-N
XLogP4.50
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one
CID 90340751
5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123161169
(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)-11-fluoro-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123284378
(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-6-methyl-5-quinolin-6-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 90340767
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
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
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
(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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-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 90340650
(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-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 90340727
5-(3H-benzimidazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123453628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4ncccc4c3)C12C.
What is the InChIKey of 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?
The InChIKey is GKXYDBJEFSYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-18-14-21-16-23-27(34)28(35)25(33(3)4)17-30(23)11-12-31(21,36-30)26-10-8-22(29(18,26)2)19-7-9-24-20(15-19)6-5-13-32-24/h5-9,13-16,18,25-28,34-35H,10-12,17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 484.64 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123513927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).