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

C24H30N2O4 — CID 67520086

IUPAC[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC(C)C)c1=O)CCCCCC2
InChIInChI=1S/C24H30N2O4/c1-16(2)15-26-21-12-7-5-4-6-10-18(21)14-19(24(26)29)23(28)25-20-11-8-9-13-22(20)30-17(3)27/h8-9,11,13-14,16H,4-7,10,12,15H2,1-3H3,(H,25,28)
InChIKeyXBRJBFNMFDZJRI-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.34
Rot. Bonds5

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

[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (PubChem CID 67520086) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
PubChem CID67520086
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC(C)C)c1=O)CCCCCC2
InChIInChI=1S/C24H30N2O4/c1-16(2)15-26-21-12-7-5-4-6-10-18(21)14-19(24(26)29)23(28)25-20-11-8-9-13-22(20)30-17(3)27/h8-9,11,13-14,16H,4-7,10,12,15H2,1-3H3,(H,25,28)
InChIKeyXBRJBFNMFDZJRI-UHFFFAOYSA-N
XLogP4.34
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The IUPAC name of [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate (CID 67520086) is [2-[[1-(2-methylpropyl)-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-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is CC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC(C)C)c1=O)CCCCCC2.
What is the InChIKey of [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
The InChIKey is XBRJBFNMFDZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16(2)15-26-21-12-7-5-4-6-10-18(21)14-19(24(26)29)23(28)25-20-11-8-9-13-22(20)30-17(3)27/h8-9,11,13-14,16H,4-7,10,12,15H2,1-3H3,(H,25,28).
What are the key properties of [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate?
[2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate has a molecular weight of 410.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 67520086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).