ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

C24H22N2O4 — CID 1189783

IUPACethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1
InChIInChI=1S/C24H22N2O4/c1-3-28-24(27)20-15(2)30-23-18-10-5-4-9-17(18)22-19(21(20)23)13-26(14-29-22)12-16-8-6-7-11-25-16/h4-11H,3,12-14H2,1-2H3
InChIKeySNLQLLZURSXVPX-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.82
Rot. Bonds4

About ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (PubChem CID 1189783) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
PubChem CID1189783
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1
InChIInChI=1S/C24H22N2O4/c1-3-28-24(27)20-15(2)30-23-18-10-5-4-9-17(18)22-19(21(20)23)13-26(14-29-22)12-16-8-6-7-11-25-16/h4-11H,3,12-14H2,1-2H3
InChIKeySNLQLLZURSXVPX-UHFFFAOYSA-N
XLogP4.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (CID 1189783) is ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1.
What is the InChIKey of ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The InChIKey is SNLQLLZURSXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-28-24(27)20-15(2)30-23-18-10-5-4-9-17(18)22-19(21(20)23)13-26(14-29-22)12-16-8-6-7-11-25-16/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-9-(pyridin-2-ylmethyl)-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is sourced from PubChem (CID 1189783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).