methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate

C24H36N2O4 — CID 59718829

IUPACmethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-30-22(27)14-9-15-25-23(28)20-16-19-12-7-2-3-8-13-21(19)26(24(20)29)17-18-10-5-4-6-11-18/h16,18H,2-15,17H2,1H3,(H,25,28)
InChIKeyPPBCIYCUJRPQIZ-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.77
Rot. Bonds7

About methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate

methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (PubChem CID 59718829) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
PubChem CID59718829
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-30-22(27)14-9-15-25-23(28)20-16-19-12-7-2-3-8-13-21(19)26(24(20)29)17-18-10-5-4-6-11-18/h16,18H,2-15,17H2,1H3,(H,25,28)
InChIKeyPPBCIYCUJRPQIZ-UHFFFAOYSA-N
XLogP3.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (CID 59718829) is methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The InChIKey is PPBCIYCUJRPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-30-22(27)14-9-15-25-23(28)20-16-19-12-7-2-3-8-13-21(19)26(24(20)29)17-18-10-5-4-6-11-18/h16,18H,2-15,17H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate has a molecular weight of 416.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 59718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).