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

C28H36N2O3 — CID 123984023

IUPAC14-(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
SMILESCN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccnc5)=CCC42)C=C3C(O)C1O
InChIInChI=1S/C28H36N2O3/c1-25(2)14-18-13-20-23(31)24(32)21(30(4)5)15-27(20)10-11-28(18,33-27)22-9-8-19(26(22,25)3)17-7-6-12-29-16-17/h6-8,12-14,16,21-24,31-32H,9-11,15H2,1-5H3
InChIKeyJKLCOGBELCYWAC-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.74
Rot. Bonds2

About 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

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 (PubChem CID 123984023) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID123984023
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name14-(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
SMILESCN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccnc5)=CCC42)C=C3C(O)C1O
InChIInChI=1S/C28H36N2O3/c1-25(2)14-18-13-20-23(31)24(32)21(30(4)5)15-27(20)10-11-28(18,33-27)22-9-8-19(26(22,25)3)17-7-6-12-29-16-17/h6-8,12-14,16,21-24,31-32H,9-11,15H2,1-5H3
InChIKeyJKLCOGBELCYWAC-UHFFFAOYSA-N
XLogP3.74
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
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
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)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123385507
14-(dimethylamino)-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-5-carboxamide
CID 123357667
(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 90340900
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)-5-(1H-indazol-5-yl)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123856426
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CC23CCC4(O2)C(=CC(C)(C)C2(C)C(c5cccnc5)=CCC42)C=C3C(O)C1O.
What is the InChIKey of 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?
The InChIKey is JKLCOGBELCYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-25(2)14-18-13-20-23(31)24(32)21(30(4)5)15-27(20)10-11-28(18,33-27)22-9-8-19(26(22,25)3)17-7-6-12-29-16-17/h6-8,12-14,16,21-24,31-32H,9-11,15H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 448.61 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-6,7,7-trimethyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).