15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol

C27H34N2O3 — CID 123774107

IUPAC15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccncc5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C27H34N2O3/c1-24-9-6-18-19-14-26(19)23(31)22(30)20(29(2)3)15-25(26)10-11-27(18,32-25)21(24)5-4-17(24)16-7-12-28-13-8-16/h4,6-8,12-13,19-23,30-31H,5,9-11,14-15H2,1-3H3
InChIKeyJGACGRGIEQXZPH-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.18
Rot. Bonds2

About 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol

15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol (PubChem CID 123774107) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol.

Molecular Properties

Compound Name15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
PubChem CID123774107
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccncc5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C27H34N2O3/c1-24-9-6-18-19-14-26(19)23(31)22(30)20(29(2)3)15-25(26)10-11-27(18,32-25)21(24)5-4-17(24)16-7-12-28-13-8-16/h4,6-8,12-13,19-23,30-31H,5,9-11,14-15H2,1-3H3
InChIKeyJGACGRGIEQXZPH-UHFFFAOYSA-N
XLogP3.18
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol with MolForge

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Related Compounds

(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 90340422
(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
7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one
CID 123947097
6-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-1-one
CID 123368580
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
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,12S,13R,16R)-14-(dimethylamino)-11-fluoro-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 163628384
5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123401791
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 90340578
4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile
CID 90340844
(1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 90340565
(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

Frequently Asked Questions

What is the IUPAC name of 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The IUPAC name of 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol (CID 123774107) is 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol.
What is the SMILES notation for 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The canonical SMILES for 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccncc5)=CCC24)C2CC23C(O)C1O.
What is the InChIKey of 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The InChIKey is JGACGRGIEQXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-24-9-6-18-19-14-26(19)23(31)22(30)20(29(2)3)15-25(26)10-11-27(18,32-25)21(24)5-4-17(24)16-7-12-28-13-8-16/h4,6-8,12-13,19-23,30-31H,5,9-11,14-15H2,1-3H3.
What are the key properties of 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol has a molecular weight of 434.58 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol is sourced from PubChem (CID 123774107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).