methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate

C20H25N3O3 — CID 166184609

IUPACmethyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(N(C)C)c3ccccc3n2)CCCCC1
InChIInChI=1S/C20H25N3O3/c1-23(2)17-13-16(21-15-10-6-5-9-14(15)17)18(24)22-20(19(25)26-3)11-7-4-8-12-20/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,22,24)
InChIKeyXOTTUKMEWMIYAJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.91
Rot. Bonds4

About methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate

methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 166184609) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID166184609
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namemethyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(N(C)C)c3ccccc3n2)CCCCC1
InChIInChI=1S/C20H25N3O3/c1-23(2)17-13-16(21-15-10-6-5-9-14(15)17)18(24)22-20(19(25)26-3)11-7-4-8-12-20/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,22,24)
InChIKeyXOTTUKMEWMIYAJ-UHFFFAOYSA-N
XLogP2.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-(dimethylamino)quinoline-2-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 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate (CID 166184609) is methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc(N(C)C)c3ccccc3n2)CCCCC1.
What is the InChIKey of methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is XOTTUKMEWMIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-23(2)17-13-16(21-15-10-6-5-9-14(15)17)18(24)22-20(19(25)26-3)11-7-4-8-12-20/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,22,24).
What are the key properties of methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 166184609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).