methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

C23H18Cl2N6O2 — CID 66503261

IUPACmethyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCCc1nn2c(nnc3c(CC(=O)OC)nn(-c4ccc(Cl)cc4)c32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N6O2/c1-3-17-20(13-4-6-14(24)7-5-13)22-27-26-21-18(12-19(32)33-2)29-30(23(21)31(22)28-17)16-10-8-15(25)9-11-16/h4-11H,3,12H2,1-2H3
InChIKeyJYDDGUIKMQULJP-UHFFFAOYSA-N
MW481.34 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (PubChem CID 66503261) has the molecular formula C23H18Cl2N6O2 and a molecular weight of 481.34 g/mol. Its IUPAC name is methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
PubChem CID66503261
Molecular FormulaC23H18Cl2N6O2
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC Namemethyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCCc1nn2c(nnc3c(CC(=O)OC)nn(-c4ccc(Cl)cc4)c32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N6O2/c1-3-17-20(13-4-6-14(24)7-5-13)22-27-26-21-18(12-19(32)33-2)29-30(23(21)31(22)28-17)16-10-8-15(25)9-11-16/h4-11H,3,12H2,1-2H3
InChIKeyJYDDGUIKMQULJP-UHFFFAOYSA-N
XLogP4.71
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[10-(4-chlorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503002
methyl 2-[10-(4-fluorophenyl)-3-(4-methoxyphenyl)-11-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503766
methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503312
methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503267
methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate
CID 79220409
methyl 2-[3-(4-fluorophenyl)-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503301
methyl 2-(3-phenyl-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
CID 66503008
methyl 2-[10-(4-fluorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502993
methyl 2-[3-(4-methoxyphenyl)-11-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502542
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
8-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 16652870
methyl 2-[3-(3-fluorophenyl)-11-(methoxymethyl)-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The IUPAC name of methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (CID 66503261) is methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The canonical SMILES for methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is CCc1nn2c(nnc3c(CC(=O)OC)nn(-c4ccc(Cl)cc4)c32)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The InChIKey is JYDDGUIKMQULJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6O2/c1-3-17-20(13-4-6-14(24)7-5-13)22-27-26-21-18(12-19(32)33-2)29-30(23(21)31(22)28-17)16-10-8-15(25)9-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate has a molecular weight of 481.34 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is sourced from PubChem (CID 66503261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).