ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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

C24H23N5O4 — CID 10114459

IUPACethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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(Cc3cccc(OC)c3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C24H23N5O4/c1-4-33-24(30)22-20-13-28-21(11-15-6-5-7-16(10-15)31-2)26-27-23(28)18-12-17(32-3)8-9-19(18)29(20)14-25-22/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyQEPYVEZALDCEFI-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.28
Rot. Bonds6

About ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 10114459) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 CID10114459
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Nameethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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(Cc3cccc(OC)c3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C24H23N5O4/c1-4-33-24(30)22-20-13-28-21(11-15-6-5-7-16(10-15)31-2)26-27-23(28)18-12-17(32-3)8-9-19(18)29(20)14-25-22/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyQEPYVEZALDCEFI-UHFFFAOYSA-N
XLogP3.28
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 10114459) is ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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(Cc3cccc(OC)c3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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 QEPYVEZALDCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-33-24(30)22-20-13-28-21(11-15-6-5-7-16(10-15)31-2)26-27-23(28)18-12-17(32-3)8-9-19(18)29(20)14-25-22/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 445.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-[(3-methoxyphenyl)methyl]-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 10114459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).