azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C28H25Cl2N5O2 — CID 162306393

IUPACazane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESN.N#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C28H22Cl2N4O2.H3N/c29-23-11-10-20(16-24(23)30)27(35)33-14-12-32(13-15-33)26-21-8-4-5-9-25(21)34(28(36)22(26)17-31)18-19-6-2-1-3-7-19;/h1-11,16H,12-15,18H2;1H3
InChIKeyANLKZDKVJINXEL-UHFFFAOYSA-N
MW534.45 g/mol
LogP5.35
Rot. Bonds4

About azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 162306393) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Nameazane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
PubChem CID162306393
Molecular FormulaC28H25Cl2N5O2
Molecular Weight534.45 g/mol
Exact Mass533.14
IUPAC Nameazane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESN.N#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C28H22Cl2N4O2.H3N/c29-23-11-10-20(16-24(23)30)27(35)33-14-12-32(13-15-33)26-21-8-4-5-9-25(21)34(28(36)22(26)17-31)18-19-6-2-1-3-7-19;/h1-11,16H,12-15,18H2;1H3
InChIKeyANLKZDKVJINXEL-UHFFFAOYSA-N
XLogP5.35
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 162306393) is azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is N.N#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is ANLKZDKVJINXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O2.H3N/c29-23-11-10-20(16-24(23)30)27(35)33-14-12-32(13-15-33)26-21-8-4-5-9-25(21)34(28(36)22(26)17-31)18-19-6-2-1-3-7-19;/h1-11,16H,12-15,18H2;1H3.
What are the key properties of azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 534.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 162306393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).