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

C27H40N2O4 — CID 67520082

IUPACmethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C27H40N2O4/c1-33-26(32)27(16-10-5-11-17-27)28-24(30)22-18-21-14-8-2-3-9-15-23(21)29(25(22)31)19-20-12-6-4-7-13-20/h18,20H,2-17,19H2,1H3,(H,28,30)
InChIKeyGIQYHXUZPMAEIB-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.69
Rot. Bonds5

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

methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67520082) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67520082
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Namemethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C27H40N2O4/c1-33-26(32)27(16-10-5-11-17-27)28-24(30)22-18-21-14-8-2-3-9-15-23(21)29(25(22)31)19-20-12-6-4-7-13-20/h18,20H,2-17,19H2,1H3,(H,28,30)
InChIKeyGIQYHXUZPMAEIB-UHFFFAOYSA-N
XLogP4.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[1-(cyclohexylmethyl)-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 methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 67520082) is methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1.
What is the InChIKey of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GIQYHXUZPMAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-33-26(32)27(16-10-5-11-17-27)28-24(30)22-18-21-14-8-2-3-9-15-23(21)29(25(22)31)19-20-12-6-4-7-13-20/h18,20H,2-17,19H2,1H3,(H,28,30).
What are the key properties of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67520082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).