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

C22H32N2O5 — CID 67519742

IUPACmethyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCO3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O5/c1-22(2,21(27)28-3)23-19(25)17-13-15-9-6-4-5-7-11-18(15)24(20(17)26)14-16-10-8-12-29-16/h13,16H,4-12,14H2,1-3H3,(H,23,25)
InChIKeyJYHFFPGXDMDYGO-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.37
Rot. Bonds5

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

methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate (PubChem CID 67519742) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate
PubChem CID67519742
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCO3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O5/c1-22(2,21(27)28-3)23-19(25)17-13-15-9-6-4-5-7-11-18(15)24(20(17)26)14-16-10-8-12-29-16/h13,16H,4-12,14H2,1-3H3,(H,23,25)
InChIKeyJYHFFPGXDMDYGO-UHFFFAOYSA-N
XLogP2.37
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate (CID 67519742) is methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCO3)c1=O)CCCCCC2.
What is the InChIKey of methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is JYHFFPGXDMDYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,21(27)28-3)23-19(25)17-13-15-9-6-4-5-7-11-18(15)24(20(17)26)14-16-10-8-12-29-16/h13,16H,4-12,14H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 404.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 67519742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).