ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate

C30H36N4O4 — CID 23152303

IUPACethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate
SMILESCCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3
InChIInChI=1S/C30H36N4O4/c1-2-38-30(36)24-13-12-23-27(21-8-4-3-5-9-21)28-22-10-6-7-11-25(22)33(14-15-34(28)29(23)31-24)20-26(35)32-16-18-37-19-17-32/h6-7,10-13,21H,2-5,8-9,14-20H2,1H3
InChIKeyKKHXLLXZWUBUFF-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.61
Rot. Bonds5

About ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate

ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate (PubChem CID 23152303) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate
PubChem CID23152303
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Nameethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate
SMILESCCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3
InChIInChI=1S/C30H36N4O4/c1-2-38-30(36)24-13-12-23-27(21-8-4-3-5-9-21)28-22-10-6-7-11-25(22)33(14-15-34(28)29(23)31-24)20-26(35)32-16-18-37-19-17-32/h6-7,10-13,21H,2-5,8-9,14-20H2,1H3
InChIKeyKKHXLLXZWUBUFF-UHFFFAOYSA-N
XLogP4.61
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?
The IUPAC name of ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate (CID 23152303) is ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate.
What is the SMILES notation for ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?
The canonical SMILES for ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate is CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3.
What is the InChIKey of ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?
The InChIKey is KKHXLLXZWUBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-2-38-30(36)24-13-12-23-27(21-8-4-3-5-9-21)28-22-10-6-7-11-25(22)33(14-15-34(28)29(23)31-24)20-26(35)32-16-18-37-19-17-32/h6-7,10-13,21H,2-5,8-9,14-20H2,1H3.
What are the key properties of ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?
ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate is sourced from PubChem (CID 23152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).