2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane

C55H66Cl2N6O8 — CID 165038042

IUPAC2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane
SMILESC.COc1c(Cl)ccc2c(=O)c3ccc(C4=CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12.COc1c(Cl)ccc2c(=O)c3ccc(C4CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12
InChIInChI=1S/C27H32ClN3O4.C27H30ClN3O4.CH4/c2*1-29-11-13-30(14-12-29)19-6-3-17(4-7-19)18-5-8-20-23(15-18)31(16-24(32)33)25-21(26(20)34)9-10-22(28)27(25)35-2;/h5,8-10,15,17,19H,3-4,6-7,11-14,16H2,1-2H3,(H,32,33);3,5,8-10,15,19H,4,6-7,11-14,16H2,1-2H3,(H,32,33);1H4
InChIKeyNROUEHALXXPFGA-UHFFFAOYSA-N
MW1010.07 g/mol
LogP8.90
Rot. Bonds10

About 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane

2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane (PubChem CID 165038042) has the molecular formula C55H66Cl2N6O8 and a molecular weight of 1010.07 g/mol. Its IUPAC name is 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane
PubChem CID165038042
Molecular FormulaC55H66Cl2N6O8
Molecular Weight1010.07 g/mol
Exact Mass1008.43
IUPAC Name2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane
SMILESC.COc1c(Cl)ccc2c(=O)c3ccc(C4=CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12.COc1c(Cl)ccc2c(=O)c3ccc(C4CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12
InChIInChI=1S/C27H32ClN3O4.C27H30ClN3O4.CH4/c2*1-29-11-13-30(14-12-29)19-6-3-17(4-7-19)18-5-8-20-23(15-18)31(16-24(32)33)25-21(26(20)34)9-10-22(28)27(25)35-2;/h5,8-10,15,17,19H,3-4,6-7,11-14,16H2,1-2H3,(H,32,33);3,5,8-10,15,19H,4,6-7,11-14,16H2,1-2H3,(H,32,33);1H4
InChIKeyNROUEHALXXPFGA-UHFFFAOYSA-N
XLogP8.90
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.07
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane?
The IUPAC name of 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane (CID 165038042) is 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane.
What is the SMILES notation for 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane?
The canonical SMILES for 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane is C.COc1c(Cl)ccc2c(=O)c3ccc(C4=CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12.COc1c(Cl)ccc2c(=O)c3ccc(C4CCC(N5CCN(C)CC5)CC4)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane?
The InChIKey is NROUEHALXXPFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4.C27H30ClN3O4.CH4/c2*1-29-11-13-30(14-12-29)19-6-3-17(4-7-19)18-5-8-20-23(15-18)31(16-24(32)33)25-21(26(20)34)9-10-22(28)27(25)35-2;/h5,8-10,15,17,19H,3-4,6-7,11-14,16H2,1-2H3,(H,32,33);3,5,8-10,15,19H,4,6-7,11-14,16H2,1-2H3,(H,32,33);1H4.
What are the key properties of 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane?
2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane has a molecular weight of 1010.07 g/mol, XLogP of 8.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-9-oxoacridin-10-yl]acetic acid;2-[3-chloro-4-methoxy-6-[4-(4-methylpiperazin-1-yl)cyclohexyl]-9-oxoacridin-10-yl]acetic acid;methane is sourced from PubChem (CID 165038042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).