11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

C27H37N3O5 — CID 110069633

IUPAC11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESCCOc1ccc(CN(C)C)cc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C27H37N3O5/c1-4-34-24-11-8-20(16-29(2)3)14-23(24)18-30-17-22-10-9-21(27(32)33)15-25(22)35-13-7-5-6-12-28-26(31)19-30/h8-11,14-15H,4-7,12-13,16-19H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyVUCVGKGHMJYXRE-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.53
Rot. Bonds7

About 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (PubChem CID 110069633) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.

Molecular Properties

Compound Name11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
PubChem CID110069633
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESCCOc1ccc(CN(C)C)cc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C27H37N3O5/c1-4-34-24-11-8-20(16-29(2)3)14-23(24)18-30-17-22-10-9-21(27(32)33)15-25(22)35-13-7-5-6-12-28-26(31)19-30/h8-11,14-15H,4-7,12-13,16-19H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyVUCVGKGHMJYXRE-UHFFFAOYSA-N
XLogP3.53
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The IUPAC name of 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (CID 110069633) is 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.
What is the SMILES notation for 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The canonical SMILES for 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is CCOc1ccc(CN(C)C)cc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The InChIKey is VUCVGKGHMJYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-4-34-24-11-8-20(16-29(2)3)14-23(24)18-30-17-22-10-9-21(27(32)33)15-25(22)35-13-7-5-6-12-28-26(31)19-30/h8-11,14-15H,4-7,12-13,16-19H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is sourced from PubChem (CID 110069633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).