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

C25H36N2O5 — CID 67519769

IUPACmethyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCO4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C25H36N2O5/c1-31-25(30)17-10-12-19(13-11-17)26-23(28)21-15-18-7-4-2-3-5-9-22(18)27(24(21)29)16-20-8-6-14-32-20/h15,17,19-20H,2-14,16H2,1H3,(H,26,28)
InChIKeyVRJGALQJWWHKOV-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.15
Rot. Bonds5

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

methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67519769) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67519769
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namemethyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCO4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C25H36N2O5/c1-31-25(30)17-10-12-19(13-11-17)26-23(28)21-15-18-7-4-2-3-5-9-22(18)27(24(21)29)16-20-8-6-14-32-20/h15,17,19-20H,2-14,16H2,1H3,(H,26,28)
InChIKeyVRJGALQJWWHKOV-UHFFFAOYSA-N
XLogP3.15
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 67519769) is methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCO4)c2=O)CCCCCC3)CC1.
What is the InChIKey of methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is VRJGALQJWWHKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-31-25(30)17-10-12-19(13-11-17)26-23(28)21-15-18-7-4-2-3-5-9-22(18)27(24(21)29)16-20-8-6-14-32-20/h15,17,19-20H,2-14,16H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).