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

C27H40N2O4 — CID 67519944

IUPACmethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C27H40N2O4/c1-33-27(32)20-13-15-22(16-14-20)28-25(30)23-17-21-11-7-2-3-8-12-24(21)29(26(23)31)18-19-9-5-4-6-10-19/h17,19-20,22H,2-16,18H2,1H3,(H,28,30)
InChIKeyGSRWPXLBRUUJKU-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.55
Rot. Bonds5

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

methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67519944) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67519944
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Namemethyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C27H40N2O4/c1-33-27(32)20-13-15-22(16-14-20)28-25(30)23-17-21-11-7-2-3-8-12-24(21)29(26(23)31)18-19-9-5-4-6-10-19/h17,19-20,22H,2-16,18H2,1H3,(H,28,30)
InChIKeyGSRWPXLBRUUJKU-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[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 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 67519944) is methyl 4-[[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 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1.
What is the InChIKey of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GSRWPXLBRUUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-33-27(32)20-13-15-22(16-14-20)28-25(30)23-17-21-11-7-2-3-8-12-24(21)29(26(23)31)18-19-9-5-4-6-10-19/h17,19-20,22H,2-16,18H2,1H3,(H,28,30).
What are the key properties of methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[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 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).