[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate

C26H29NO4 — CID 153432433

IUPAC[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate
SMILESCN(C)CCC12c3c4ccc(CO)c3OC1C(OC(=O)c1ccccc1)=CCC2CC4
InChIInChI=1S/C26H29NO4/c1-27(2)15-14-26-20-11-10-17-8-9-19(16-28)23(22(17)26)31-24(26)21(13-12-20)30-25(29)18-6-4-3-5-7-18/h3-9,13,20,24,28H,10-12,14-16H2,1-2H3
InChIKeyCJUXJLVWBMLLPL-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.84
Rot. Bonds6

About [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate

[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate (PubChem CID 153432433) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate.

Molecular Properties

Compound Name[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate
PubChem CID153432433
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate
SMILESCN(C)CCC12c3c4ccc(CO)c3OC1C(OC(=O)c1ccccc1)=CCC2CC4
InChIInChI=1S/C26H29NO4/c1-27(2)15-14-26-20-11-10-17-8-9-19(16-28)23(22(17)26)31-24(26)21(13-12-20)30-25(29)18-6-4-3-5-7-18/h3-9,13,20,24,28H,10-12,14-16H2,1-2H3
InChIKeyCJUXJLVWBMLLPL-UHFFFAOYSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate?
The IUPAC name of [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate (CID 153432433) is [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate.
What is the SMILES notation for [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate?
The canonical SMILES for [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate is CN(C)CCC12c3c4ccc(CO)c3OC1C(OC(=O)c1ccccc1)=CCC2CC4.
What is the InChIKey of [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate?
The InChIKey is CJUXJLVWBMLLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-27(2)15-14-26-20-11-10-17-8-9-19(16-28)23(22(17)26)31-24(26)21(13-12-20)30-25(29)18-6-4-3-5-7-18/h3-9,13,20,24,28H,10-12,14-16H2,1-2H3.
What are the key properties of [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate?
[14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate has a molecular weight of 419.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[2-(dimethylamino)ethyl]-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] benzoate is sourced from PubChem (CID 153432433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).