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

C24H36N2O4 — CID 11697361

IUPACmethyl 2-[[1-(cyclohexylmethyl)-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(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-24(2,23(29)30-3)25-21(27)19-15-18-13-9-4-5-10-14-20(18)26(22(19)28)16-17-11-7-6-8-12-17/h15,17H,4-14,16H2,1-3H3,(H,25,27)
InChIKeyTZDLGJXKWSQSTB-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.77
Rot. Bonds5

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

methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 11697361) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID11697361
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)-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(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-24(2,23(29)30-3)25-21(27)19-15-18-13-9-4-5-10-14-20(18)26(22(19)28)16-17-11-7-6-8-12-17/h15,17H,4-14,16H2,1-3H3,(H,25,27)
InChIKeyTZDLGJXKWSQSTB-UHFFFAOYSA-N
XLogP3.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (CID 11697361) is methyl 2-[[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)-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(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is TZDLGJXKWSQSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-24(2,23(29)30-3)25-21(27)19-15-18-13-9-4-5-10-14-20(18)26(22(19)28)16-17-11-7-6-8-12-17/h15,17H,4-14,16H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 416.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 11697361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).