[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide

C24H25Cl2N4O4- — CID 168982902

IUPAC[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc([NH-])c3Cl)c(CN3CCNCC3)c2cc1Cl
InChIInChI=1S/C24H25Cl2N4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)25)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)26/h3-5,11-12,27-28H,6-10,13H2,1-2H3/q-1
InChIKeySJVSPCIEXSAGJD-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.84
Rot. Bonds5

About [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide

[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide (PubChem CID 168982902) has the molecular formula C24H25Cl2N4O4- and a molecular weight of 504.39 g/mol. Its IUPAC name is [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide.

Molecular Properties

Compound Name[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
PubChem CID168982902
Molecular FormulaC24H25Cl2N4O4-
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc([NH-])c3Cl)c(CN3CCNCC3)c2cc1Cl
InChIInChI=1S/C24H25Cl2N4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)25)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)26/h3-5,11-12,27-28H,6-10,13H2,1-2H3/q-1
InChIKeySJVSPCIEXSAGJD-UHFFFAOYSA-N
XLogP4.84
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 168982964
lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide
CID 171565905
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid
CID 172556921
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 169116478
[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide?
The IUPAC name of [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide (CID 168982902) is [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide.
What is the SMILES notation for [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide?
The canonical SMILES for [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc([NH-])c3Cl)c(CN3CCNCC3)c2cc1Cl.
What is the InChIKey of [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide?
The InChIKey is SJVSPCIEXSAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)25)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)26/h3-5,11-12,27-28H,6-10,13H2,1-2H3/q-1.
What are the key properties of [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide?
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide has a molecular weight of 504.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide is sourced from PubChem (CID 168982902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).