ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate

C22H18ClN5O2 — CID 118178009

IUPACethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccc(Cl)cc3)nnn1-c1ccccc1-2
InChIInChI=1S/C22H18ClN5O2/c1-2-30-22(29)21-20-12-19-16(11-14-7-9-15(23)10-8-14)25-26-28(19)18-6-4-3-5-17(18)27(20)13-24-21/h3-10,13H,2,11-12H2,1H3
InChIKeyURCJWFWNNGIVRN-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.78
Rot. Bonds4

About ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate

ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate (PubChem CID 118178009) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
PubChem CID118178009
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccc(Cl)cc3)nnn1-c1ccccc1-2
InChIInChI=1S/C22H18ClN5O2/c1-2-30-22(29)21-20-12-19-16(11-14-7-9-15(23)10-8-14)25-26-28(19)18-6-4-3-5-17(18)27(20)13-24-21/h3-10,13H,2,11-12H2,1H3
InChIKeyURCJWFWNNGIVRN-UHFFFAOYSA-N
XLogP3.78
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate (CID 118178009) is ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate is CCOC(=O)c1ncn2c1Cc1c(Cc3ccc(Cl)cc3)nnn1-c1ccccc1-2.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The InChIKey is URCJWFWNNGIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-2-30-22(29)21-20-12-19-16(11-14-7-9-15(23)10-8-14)25-26-28(19)18-6-4-3-5-17(18)27(20)13-24-21/h3-10,13H,2,11-12H2,1H3.
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate is sourced from PubChem (CID 118178009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).