1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one

C23H27Cl2N3O2 — CID 25144832

IUPAC1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one
SMILES[2H]c1c([2H])c2c(c([2H])c1OCCCCN1CCN(c3cccc(Cl)c3Cl)CC1)N([2H])C(=O)C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i6D,7D2,8D,9D2,16D/hD
InChIKeyCEUORZQYGODEFX-TYEMQIAMSA-N
MW456.44 g/mol
LogP4.86
Rot. Bonds7

About 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one

1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one (PubChem CID 25144832) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one.

Molecular Properties

Compound Name1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one
PubChem CID25144832
Molecular FormulaC23H27Cl2N3O2
Molecular Weight456.44 g/mol
Exact Mass455.20
IUPAC Name1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one
SMILES[2H]c1c([2H])c2c(c([2H])c1OCCCCN1CCN(c3cccc(Cl)c3Cl)CC1)N([2H])C(=O)C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i6D,7D2,8D,9D2,16D/hD
InChIKeyCEUORZQYGODEFX-TYEMQIAMSA-N
XLogP4.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
4-(aminomethyl)-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-naphthalen-2-one
CID 147533941
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
CID 149358997
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 122694518
1-(2,3-dichlorophenyl)-4-(4-piperidin-4-yloxybutyl)piperazine
CID 146025635
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500

Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one?
The IUPAC name of 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one (CID 25144832) is 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one.
What is the SMILES notation for 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one?
The canonical SMILES for 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one is [2H]c1c([2H])c2c(c([2H])c1OCCCCN1CCN(c3cccc(Cl)c3Cl)CC1)N([2H])C(=O)C([2H])([2H])C2([2H])[2H].
What is the InChIKey of 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one?
The InChIKey is CEUORZQYGODEFX-TYEMQIAMSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i6D,7D2,8D,9D2,16D/hD.
What are the key properties of 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one?
1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one has a molecular weight of 456.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,5,6,8-octadeuterio-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-one is sourced from PubChem (CID 25144832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).