1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

C23H28ClN3O2 — CID 55917218

IUPAC1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C23H28ClN3O2/c24-21-16-19(18-8-4-5-9-20(18)25-21)23(29)27-14-12-26(13-15-27)22(28)11-10-17-6-2-1-3-7-17/h4-5,8-9,16-17H,1-3,6-7,10-15H2
InChIKeyJLOYSCJWSMNGFU-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.53
Rot. Bonds4

About 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 55917218) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID55917218
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C23H28ClN3O2/c24-21-16-19(18-8-4-5-9-20(18)25-21)23(29)27-14-12-26(13-15-27)22(28)11-10-17-6-2-1-3-7-17/h4-5,8-9,16-17H,1-3,6-7,10-15H2
InChIKeyJLOYSCJWSMNGFU-UHFFFAOYSA-N
XLogP4.53
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloroquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8010507
(2-chloroquinolin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104920816
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932
3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 60538780
(2-chloroquinolin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107877398
(2-chloroquinolin-4-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678213
(2-chloroquinolin-4-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 43319697
[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785069
3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544297
(2-chloroquinolin-4-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973317
1-[4-(1-benzyl-5-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 78872072
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 55917218) is 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCC1CCCCC1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is JLOYSCJWSMNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-21-16-19(18-8-4-5-9-20(18)25-21)23(29)27-14-12-26(13-15-27)22(28)11-10-17-6-2-1-3-7-17/h4-5,8-9,16-17H,1-3,6-7,10-15H2.
What are the key properties of 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 413.95 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 55917218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).