17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C23H31N3O3 — CID 110069732

IUPAC17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cccc(C)n1)C2
InChIInChI=1S/C23H31N3O3/c1-3-28-21-12-8-10-19-15-26(16-20-11-7-9-18(2)25-20)17-22(27)24-13-5-4-6-14-29-23(19)21/h7-12H,3-6,13-17H2,1-2H3,(H,24,27)
InChIKeyUZLBULXVBXOTMR-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.47
Rot. Bonds4

About 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110069732) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

Compound Name17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
PubChem CID110069732
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cccc(C)n1)C2
InChIInChI=1S/C23H31N3O3/c1-3-28-21-12-8-10-19-15-26(16-20-11-7-9-18(2)25-20)17-22(27)24-13-5-4-6-14-29-23(19)21/h7-12H,3-6,13-17H2,1-2H3,(H,24,27)
InChIKeyUZLBULXVBXOTMR-UHFFFAOYSA-N
XLogP3.47
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one with MolForge

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Related Compounds

N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide
CID 11210019
N1-(2-Methoxy-4-methylbenzyl)-N2-(2-(pyridin-2-yl)ethyl)oxalamide
CID 11221120
Acetamide, 2-(bis(1-methylethyl)amino)-N-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-
CID 13518610
N1-(2,3-Dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
CID 57527814
(2,3-Dimethoxy-benzyl)-pyridin-2-ylmethyl-amine
CID 871284
8-ethoxy-2-imino-N-(pyridin-2-ylmethyl)-2H-chromene-3-carboxamide
CID 1532293
2-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 1618543
N-cyclohexyl-2-(2-methoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide hydrochloride
CID 2969655
2-(2-Methoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide hydrochloride
CID 2974920
N-(tert-butyl)-2-(2-methoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide hydrochloride
CID 2978272
N-cyclohexyl-2-(2-ethoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide
CID 2981848
6-[6-(3-Carbamimidoyl-phenoxy)-5-oxo-1,2,5,6-tetrahydro-pyrazin-2-yloxy]-pyridine-2-carboxamidine
CID 44294144

Frequently Asked Questions

What is the IUPAC name of 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The IUPAC name of 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110069732) is 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.
What is the SMILES notation for 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The canonical SMILES for 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cccc(C)n1)C2.
What is the InChIKey of 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The InChIKey is UZLBULXVBXOTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-28-21-12-8-10-19-15-26(16-20-11-7-9-18(2)25-20)17-22(27)24-13-5-4-6-14-29-23(19)21/h7-12H,3-6,13-17H2,1-2H3,(H,24,27).
What are the key properties of 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 397.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110069732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).