ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C22H19N5O3 — CID 45486835

IUPACethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(-c3ccccc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C22H19N5O3/c1-3-30-22(28)19-18-12-26-20(14-7-5-4-6-8-14)24-25-21(26)16-11-15(29-2)9-10-17(16)27(18)13-23-19/h4-11,13H,3,12H2,1-2H3
InChIKeyDGSZMALCRBBFSG-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.34
Rot. Bonds4

About ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 45486835) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID45486835
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Nameethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(-c3ccccc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C22H19N5O3/c1-3-30-22(28)19-18-12-26-20(14-7-5-4-6-8-14)24-25-21(26)16-11-15(29-2)9-10-17(16)27(18)13-23-19/h4-11,13H,3,12H2,1-2H3
InChIKeyDGSZMALCRBBFSG-UHFFFAOYSA-N
XLogP3.34
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 45486835) is ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(-c3ccccc3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is DGSZMALCRBBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-3-30-22(28)19-18-12-26-20(14-7-5-4-6-8-14)24-25-21(26)16-11-15(29-2)9-10-17(16)27(18)13-23-19/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-phenyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 45486835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).