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

C22H32N2O4 — CID 59718823

IUPACmethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O4/c1-28-20(25)14-23-21(26)18-13-17-11-7-2-3-8-12-19(17)24(22(18)27)15-16-9-5-4-6-10-16/h13,16H,2-12,14-15H2,1H3,(H,23,26)
InChIKeyGNEMPCNHORXQPZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.99
Rot. Bonds5

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

methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 59718823) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID59718823
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O4/c1-28-20(25)14-23-21(26)18-13-17-11-7-2-3-8-12-19(17)24(22(18)27)15-16-9-5-4-6-10-16/h13,16H,2-12,14-15H2,1H3,(H,23,26)
InChIKeyGNEMPCNHORXQPZ-UHFFFAOYSA-N
XLogP2.99
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]acetate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 59718823) is methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is COC(=O)CNC(=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]acetate?
The InChIKey is GNEMPCNHORXQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-28-20(25)14-23-21(26)18-13-17-11-7-2-3-8-12-19(17)24(22(18)27)15-16-9-5-4-6-10-16/h13,16H,2-12,14-15H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 388.51 g/mol, XLogP of 2.99, 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]acetate is sourced from PubChem (CID 59718823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).