ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate

C22H21ClN4O3 — CID 126702832

IUPACethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate
SMILESCCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H21ClN4O3/c1-4-30-20(29)10-18-15-9-19(28)26(2)12-17(15)16-11-24-27(3)22(16)21(25-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3
InChIKeyKJDDGPXSMBQXMG-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate

ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate (PubChem CID 126702832) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate
PubChem CID126702832
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Nameethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate
SMILESCCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H21ClN4O3/c1-4-30-20(29)10-18-15-9-19(28)26(2)12-17(15)16-11-24-27(3)22(16)21(25-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3
InChIKeyKJDDGPXSMBQXMG-UHFFFAOYSA-N
XLogP3.28
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate (CID 126702832) is ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate is CCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21.
What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate?
The InChIKey is KJDDGPXSMBQXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-4-30-20(29)10-18-15-9-19(28)26(2)12-17(15)16-11-24-27(3)22(16)21(25-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate?
ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate has a molecular weight of 424.89 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetate is sourced from PubChem (CID 126702832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).