ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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

C20H20N6O4 — CID 20729514

IUPACethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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(nnc1[C@H]1CCC(=O)N1)-c1cc(OC)ccc1-2
InChIInChI=1S/C20H20N6O4/c1-3-30-20(28)17-15-9-25-18(23-24-19(25)13-5-7-16(27)22-13)12-8-11(29-2)4-6-14(12)26(15)10-21-17/h4,6,8,10,13H,3,5,7,9H2,1-2H3,(H,22,27)/t13-/m1/s1
InChIKeyOGLINNXSXKJQNO-CYBMUJFWSA-N
MW408.42 g/mol
LogP1.63
Rot. Bonds4

About ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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 20729514) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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 CID20729514
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Nameethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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(nnc1[C@H]1CCC(=O)N1)-c1cc(OC)ccc1-2
InChIInChI=1S/C20H20N6O4/c1-3-30-20(28)17-15-9-25-18(23-24-19(25)13-5-7-16(27)22-13)12-8-11(29-2)4-6-14(12)26(15)10-21-17/h4,6,8,10,13H,3,5,7,9H2,1-2H3,(H,22,27)/t13-/m1/s1
InChIKeyOGLINNXSXKJQNO-CYBMUJFWSA-N
XLogP1.63
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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 20729514) is ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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(nnc1[C@H]1CCC(=O)N1)-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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 OGLINNXSXKJQNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-3-30-20(28)17-15-9-25-18(23-24-19(25)13-5-7-16(27)22-13)12-8-11(29-2)4-6-14(12)26(15)10-21-17/h4,6,8,10,13H,3,5,7,9H2,1-2H3,(H,22,27)/t13-/m1/s1.
What are the key properties of ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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-[(2R)-5-oxopyrrolidin-2-yl]-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 408.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-[(2R)-5-oxopyrrolidin-2-yl]-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 20729514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).