2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H37N3O4 — CID 155995216

IUPAC2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccccc3COC)ccc21
InChIInChI=1S/C27H37N3O4/c1-33-19-23-11-7-6-10-22(23)18-29-27(32)21-12-13-25-24(16-21)17-28-14-8-4-3-5-9-15-30(25)26(31)20-34-2/h6-7,10-13,16,28H,3-5,8-9,14-15,17-20H2,1-2H3,(H,29,32)
InChIKeyWWVRBLIHLKDYAJ-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.80
Rot. Bonds7

About 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995216) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995216
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccccc3COC)ccc21
InChIInChI=1S/C27H37N3O4/c1-33-19-23-11-7-6-10-22(23)18-29-27(32)21-12-13-25-24(16-21)17-28-14-8-4-3-5-9-15-30(25)26(31)20-34-2/h6-7,10-13,16,28H,3-5,8-9,14-15,17-20H2,1-2H3,(H,29,32)
InChIKeyWWVRBLIHLKDYAJ-UHFFFAOYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995254
2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995270
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995230
2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995217
N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995285
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995260
N-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995387
N-[(4-methoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995484
2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995485
N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995487
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
2-methoxy-1-[14-(4-methyl-1,4-diazepan-1-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070298

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995216) is 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccccc3COC)ccc21.
What is the InChIKey of 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is WWVRBLIHLKDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-33-19-23-11-7-6-10-22(23)18-29-27(32)21-12-13-25-24(16-21)17-28-14-8-4-3-5-9-15-30(25)26(31)20-34-2/h6-7,10-13,16,28H,3-5,8-9,14-15,17-20H2,1-2H3,(H,29,32).
What are the key properties of 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).