[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate

C25H32N2O4 — CID 91256600

IUPAC[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2cc3c(n(CC(C)C)c2=O)CCCCCC3)cc1
InChIInChI=1S/C25H32N2O4/c1-4-23(28)31-20-13-11-19(12-14-20)26-24(29)21-15-18-9-7-5-6-8-10-22(18)27(25(21)30)16-17(2)3/h11-15,17H,4-10,16H2,1-3H3,(H,26,29)
InChIKeyFCHWDCDTQRFVTJ-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.73
Rot. Bonds6

About [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate

[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate (PubChem CID 91256600) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate
PubChem CID91256600
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2cc3c(n(CC(C)C)c2=O)CCCCCC3)cc1
InChIInChI=1S/C25H32N2O4/c1-4-23(28)31-20-13-11-19(12-14-20)26-24(29)21-15-18-9-7-5-6-8-10-22(18)27(25(21)30)16-17(2)3/h11-15,17H,4-10,16H2,1-3H3,(H,26,29)
InChIKeyFCHWDCDTQRFVTJ-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate?
The IUPAC name of [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate (CID 91256600) is [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate.
What is the SMILES notation for [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate?
The canonical SMILES for [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate is CCC(=O)Oc1ccc(NC(=O)c2cc3c(n(CC(C)C)c2=O)CCCCCC3)cc1.
What is the InChIKey of [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate?
The InChIKey is FCHWDCDTQRFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-23(28)31-20-13-11-19(12-14-20)26-24(29)21-15-18-9-7-5-6-8-10-22(18)27(25(21)30)16-17(2)3/h11-15,17H,4-10,16H2,1-3H3,(H,26,29).
What are the key properties of [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate?
[4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate 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 [4-[[1-(2-methylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] propanoate is sourced from PubChem (CID 91256600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).