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

C26H34ClN3O3 — CID 155995254

IUPACN-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3Cl)ccc21
InChIInChI=1S/C26H34ClN3O3/c1-33-19-25(31)30-16-8-4-2-3-7-14-28-18-22-17-21(11-12-24(22)30)26(32)29-15-13-20-9-5-6-10-23(20)27/h5-6,9-12,17,28H,2-4,7-8,13-16,18-19H2,1H3,(H,29,32)
InChIKeyVNYOZWSCIYVABY-UHFFFAOYSA-N
MW472.03 g/mol
LogP4.35
Rot. Bonds6

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

N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995254) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995254
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3Cl)ccc21
InChIInChI=1S/C26H34ClN3O3/c1-33-19-25(31)30-16-8-4-2-3-7-14-28-18-22-17-21(11-12-24(22)30)26(32)29-15-13-20-9-5-6-10-23(20)27/h5-6,9-12,17,28H,2-4,7-8,13-16,18-19H2,1H3,(H,29,32)
InChIKeyVNYOZWSCIYVABY-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995270
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995216
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-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995332
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-[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
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995173
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 N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995254) is N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3Cl)ccc21.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is VNYOZWSCIYVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-33-19-25(31)30-16-8-4-2-3-7-14-28-18-22-17-21(11-12-24(22)30)26(32)29-15-13-20-9-5-6-10-23(20)27/h5-6,9-12,17,28H,2-4,7-8,13-16,18-19H2,1H3,(H,29,32).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 472.03 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).