ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate

C22H17ClN6O2 — CID 3845753

IUPACethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate
SMILESCCOC=Nn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21
InChIInChI=1S/C22H17ClN6O2/c1-2-31-13-25-29-20-18(19-21(29)27-17-10-6-5-9-16(17)26-19)22(30)28(12-24-20)11-14-7-3-4-8-15(14)23/h3-10,12-13H,2,11H2,1H3
InChIKeyGETYBTIFBHWCCH-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.82
Rot. Bonds5

About ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate

ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate (PubChem CID 3845753) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate
PubChem CID3845753
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Nameethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate
SMILESCCOC=Nn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21
InChIInChI=1S/C22H17ClN6O2/c1-2-31-13-25-29-20-18(19-21(29)27-17-10-6-5-9-16(17)26-19)22(30)28(12-24-20)11-14-7-3-4-8-15(14)23/h3-10,12-13H,2,11H2,1H3
InChIKeyGETYBTIFBHWCCH-UHFFFAOYSA-N
XLogP3.82
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate?
The IUPAC name of ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate (CID 3845753) is ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate.
What is the SMILES notation for ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate?
The canonical SMILES for ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate is CCOC=Nn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21.
What is the InChIKey of ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate?
The InChIKey is GETYBTIFBHWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c1-2-31-13-25-29-20-18(19-21(29)27-17-10-6-5-9-16(17)26-19)22(30)28(12-24-20)11-14-7-3-4-8-15(14)23/h3-10,12-13H,2,11H2,1H3.
What are the key properties of ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate?
ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate has a molecular weight of 432.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[13-[(2-chlorophenyl)methyl]-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]methanimidate is sourced from PubChem (CID 3845753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).