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

C25H32N2O4 — CID 67519748

IUPAC[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCCCC2
InChIInChI=1S/C25H32N2O4/c1-17(2)14-15-27-22-12-7-5-4-6-10-19(22)16-20(25(27)30)24(29)26-21-11-8-9-13-23(21)31-18(3)28/h8-9,11,13,16-17H,4-7,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyXCNROWURONITPT-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.73
Rot. Bonds6

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

[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (PubChem CID 67519748) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
PubChem CID67519748
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCCCC2
InChIInChI=1S/C25H32N2O4/c1-17(2)14-15-27-22-12-7-5-4-6-10-19(22)16-20(25(27)30)24(29)26-21-11-8-9-13-23(21)31-18(3)28/h8-9,11,13,16-17H,4-7,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyXCNROWURONITPT-UHFFFAOYSA-N
XLogP4.73
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[1-(3-methylbutyl)-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-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
CID 67520086
[2-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
CID 67520039
[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
CID 67519902
3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522270
[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate
CID 91256600
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
3-(ethylaminomethyl)-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522286
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
1-butyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 67523007
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
1-(2-methoxyethyl)-N-methyl-2-oxo-N-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 123653838
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-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The IUPAC name of [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (CID 67519748) is [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is CC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCCCC2.
What is the InChIKey of [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The InChIKey is XCNROWURONITPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)14-15-27-22-12-7-5-4-6-10-19(22)16-20(25(27)30)24(29)26-21-11-8-9-13-23(21)31-18(3)28/h8-9,11,13,16-17H,4-7,10,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate has a molecular weight of 424.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 67519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).