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

C22H33N3O5 — CID 67519882

IUPACmethyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CCCNC(C)=O)c1=O)CCCCCC2
InChIInChI=1S/C22H33N3O5/c1-15(26)23-12-9-13-25-18-11-8-6-5-7-10-16(18)14-17(20(25)28)19(27)24-22(2,3)21(29)30-4/h14H,5-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyVKZNDJSJUWPDAO-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.71
Rot. Bonds7

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

methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 67519882) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID67519882
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CCCNC(C)=O)c1=O)CCCCCC2
InChIInChI=1S/C22H33N3O5/c1-15(26)23-12-9-13-25-18-11-8-6-5-7-10-16(18)14-17(20(25)28)19(27)24-22(2,3)21(29)30-4/h14H,5-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyVKZNDJSJUWPDAO-UHFFFAOYSA-N
XLogP1.71
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (CID 67519882) is methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1cc2c(n(CCCNC(C)=O)c1=O)CCCCCC2.
What is the InChIKey of methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is VKZNDJSJUWPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-15(26)23-12-9-13-25-18-11-8-6-5-7-10-16(18)14-17(20(25)28)19(27)24-22(2,3)21(29)30-4/h14H,5-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 67519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).