ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate

C28H42N2O5 — CID 59718768

IUPACethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1NC(=O)c1c(O)c2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C28H42N2O5/c1-2-35-28(34)20-14-10-11-16-22(20)29-26(32)24-25(31)21-15-8-3-4-9-17-23(21)30(27(24)33)18-19-12-6-5-7-13-19/h19-20,22,31H,2-18H2,1H3,(H,29,32)
InChIKeyAADPDKSJABOEFX-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.64
Rot. Bonds6

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

ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 59718768) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID59718768
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Nameethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1NC(=O)c1c(O)c2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C28H42N2O5/c1-2-35-28(34)20-14-10-11-16-22(20)29-26(32)24-25(31)21-15-8-3-4-9-17-23(21)30(27(24)33)18-19-12-6-5-7-13-19/h19-20,22,31H,2-18H2,1H3,(H,29,32)
InChIKeyAADPDKSJABOEFX-UHFFFAOYSA-N
XLogP4.64
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 59718768) is ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1NC(=O)c1c(O)c2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is AADPDKSJABOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-2-35-28(34)20-14-10-11-16-22(20)29-26(32)24-25(31)21-15-8-3-4-9-17-23(21)30(27(24)33)18-19-12-6-5-7-13-19/h19-20,22,31H,2-18H2,1H3,(H,29,32).
What are the key properties of ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 59718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).