[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C23H28ClN3O4 — CID 55730399

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H28ClN3O4/c24-20-7-5-17-14-18(4-6-19(17)26-20)22(29)31-15-21(28)25-16-23(8-2-1-3-9-23)27-10-12-30-13-11-27/h4-7,14H,1-3,8-13,15-16H2,(H,25,28)
InChIKeyQGZNOQVIONTYAM-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.20
Rot. Bonds6

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55730399) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55730399
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H28ClN3O4/c24-20-7-5-17-14-18(4-6-19(17)26-20)22(29)31-15-21(28)25-16-23(8-2-1-3-9-23)27-10-12-30-13-11-27/h4-7,14H,1-3,8-13,15-16H2,(H,25,28)
InChIKeyQGZNOQVIONTYAM-UHFFFAOYSA-N
XLogP3.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16572994
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 55536838
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55475819
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730099
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
CID 30700609
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16570222
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16569491
2-(3-chlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 20994956
2-(2-chlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 20994960
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998640
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998394

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55730399) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is O=C(COC(=O)c1ccc2nc(Cl)ccc2c1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is QGZNOQVIONTYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c24-20-7-5-17-14-18(4-6-19(17)26-20)22(29)31-15-21(28)25-16-23(8-2-1-3-9-23)27-10-12-30-13-11-27/h4-7,14H,1-3,8-13,15-16H2,(H,25,28).
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).