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

C25H32N2O5 — CID 91258890

IUPAC[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate
SMILESCCCCn1c2c(c(O)c(C(=O)Nc3ccc(OC(=O)CC)cc3)c1=O)CCCCCC2
InChIInChI=1S/C25H32N2O5/c1-3-5-16-27-20-11-9-7-6-8-10-19(20)23(29)22(25(27)31)24(30)26-17-12-14-18(15-13-17)32-21(28)4-2/h12-15,29H,3-11,16H2,1-2H3,(H,26,30)
InChIKeyXKCOZKATQDGVRL-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.58
Rot. Bonds7

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

[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate (PubChem CID 91258890) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate
PubChem CID91258890
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate
SMILESCCCCn1c2c(c(O)c(C(=O)Nc3ccc(OC(=O)CC)cc3)c1=O)CCCCCC2
InChIInChI=1S/C25H32N2O5/c1-3-5-16-27-20-11-9-7-6-8-10-19(20)23(29)22(25(27)31)24(30)26-17-12-14-18(15-13-17)32-21(28)4-2/h12-15,29H,3-11,16H2,1-2H3,(H,26,30)
InChIKeyXKCOZKATQDGVRL-UHFFFAOYSA-N
XLogP4.58
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate?
The IUPAC name of [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate (CID 91258890) is [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate.
What is the SMILES notation for [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate?
The canonical SMILES for [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate is CCCCn1c2c(c(O)c(C(=O)Nc3ccc(OC(=O)CC)cc3)c1=O)CCCCCC2.
What is the InChIKey of [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate?
The InChIKey is XKCOZKATQDGVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-3-5-16-27-20-11-9-7-6-8-10-19(20)23(29)22(25(27)31)24(30)26-17-12-14-18(15-13-17)32-21(28)4-2/h12-15,29H,3-11,16H2,1-2H3,(H,26,30).
What are the key properties of [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate?
[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate has a molecular weight of 440.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate is sourced from PubChem (CID 91258890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).