methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate

C25H36N2O4 — CID 67519871

IUPACmethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCC3)CCCCC1
InChIInChI=1S/C25H36N2O4/c1-31-24(30)25(14-8-3-9-15-25)26-22(28)20-16-19-12-6-7-13-21(19)27(23(20)29)17-18-10-4-2-5-11-18/h16,18H,2-15,17H2,1H3,(H,26,28)
InChIKeyDMZPCIQBIUWSRY-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.91
Rot. Bonds5

About methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate

methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67519871) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67519871
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Namemethyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCC3)CCCCC1
InChIInChI=1S/C25H36N2O4/c1-31-24(30)25(14-8-3-9-15-25)26-22(28)20-16-19-12-6-7-13-21(19)27(23(20)29)17-18-10-4-2-5-11-18/h16,18H,2-15,17H2,1H3,(H,26,28)
InChIKeyDMZPCIQBIUWSRY-UHFFFAOYSA-N
XLogP3.91
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-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-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 67519871) is methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCC3)CCCCC1.
What is the InChIKey of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DMZPCIQBIUWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-31-24(30)25(14-8-3-9-15-25)26-22(28)20-16-19-12-6-7-13-21(19)27(23(20)29)17-18-10-4-2-5-11-18/h16,18H,2-15,17H2,1H3,(H,26,28).
What are the key properties of methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 3.91, 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-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).