[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate

C23H28N2O5 — CID 67520039

IUPAC[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCOCCn1c2c(cc(C(=O)Nc3ccccc3OC(C)=O)c1=O)CCCCCC2
InChIInChI=1S/C23H28N2O5/c1-16(26)30-21-12-8-7-10-19(21)24-22(27)18-15-17-9-5-3-4-6-11-20(17)25(23(18)28)13-14-29-2/h7-8,10,12,15H,3-6,9,11,13-14H2,1-2H3,(H,24,27)
InChIKeyVPQFYFSBSVCRGU-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.33
Rot. Bonds6

About [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate

[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (PubChem CID 67520039) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
PubChem CID67520039
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCOCCn1c2c(cc(C(=O)Nc3ccccc3OC(C)=O)c1=O)CCCCCC2
InChIInChI=1S/C23H28N2O5/c1-16(26)30-21-12-8-7-10-19(21)24-22(27)18-15-17-9-5-3-4-6-11-20(17)25(23(18)28)13-14-29-2/h7-8,10,12,15H,3-6,9,11,13-14H2,1-2H3,(H,24,27)
InChIKeyVPQFYFSBSVCRGU-UHFFFAOYSA-N
XLogP3.33
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate with MolForge

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Related Compounds

[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
CID 67519748
[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
CID 67520086
[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
CID 67519902
1-(2-methoxyethyl)-N-methyl-2-oxo-N-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 123653838
1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 70696001
1-(2-methoxyethyl)-3-(piperazine-1-carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522794
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
6-ethyl-1-(2-methoxyethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbohydrazide
CID 82521395
1-butyl-N-[(4-methoxyphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587757
[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate
CID 91256600
1-butyl-2-oxo-N-(2-phenylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 23587792

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The IUPAC name of [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (CID 67520039) is [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is COCCn1c2c(cc(C(=O)Nc3ccccc3OC(C)=O)c1=O)CCCCCC2.
What is the InChIKey of [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The InChIKey is VPQFYFSBSVCRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(26)30-21-12-8-7-10-19(21)24-22(27)18-15-17-9-5-3-4-6-11-20(17)25(23(18)28)13-14-29-2/h7-8,10,12,15H,3-6,9,11,13-14H2,1-2H3,(H,24,27).
What are the key properties of [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate has a molecular weight of 412.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 67520039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).