diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate

C29H39N5O7 — CID 165153049

IUPACdiethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate
SMILESCCOC(=O)c1cc(N)c2c(c1)OCC(N1CCOCC1)COc1cc(C(=O)OCC)cc(N)c1NC/C=C/CN2
InChIInChI=1S/C29H39N5O7/c1-3-38-28(35)19-13-22(30)26-24(15-19)40-17-21(34-9-11-37-12-10-34)18-41-25-16-20(29(36)39-4-2)14-23(31)27(25)33-8-6-5-7-32-26/h5-6,13-16,21,32-33H,3-4,7-12,17-18,30-31H2,1-2H3/b6-5+
InChIKeyVJTOQGMHPGEWRL-AATRIKPKSA-N
MW569.66 g/mol
LogP2.76
Rot. Bonds5

About diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate

diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate (PubChem CID 165153049) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate.

Molecular Properties

Compound Namediethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate
PubChem CID165153049
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Namediethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate
SMILESCCOC(=O)c1cc(N)c2c(c1)OCC(N1CCOCC1)COc1cc(C(=O)OCC)cc(N)c1NC/C=C/CN2
InChIInChI=1S/C29H39N5O7/c1-3-38-28(35)19-13-22(30)26-24(15-19)40-17-21(34-9-11-37-12-10-34)18-41-25-16-20(29(36)39-4-2)14-23(31)27(25)33-8-6-5-7-32-26/h5-6,13-16,21,32-33H,3-4,7-12,17-18,30-31H2,1-2H3/b6-5+
InChIKeyVJTOQGMHPGEWRL-AATRIKPKSA-N
XLogP2.76
TPSA159.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate?
The IUPAC name of diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate (CID 165153049) is diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate.
What is the SMILES notation for diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate?
The canonical SMILES for diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate is CCOC(=O)c1cc(N)c2c(c1)OCC(N1CCOCC1)COc1cc(C(=O)OCC)cc(N)c1NC/C=C/CN2.
What is the InChIKey of diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate?
The InChIKey is VJTOQGMHPGEWRL-AATRIKPKSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-3-38-28(35)19-13-22(30)26-24(15-19)40-17-21(34-9-11-37-12-10-34)18-41-25-16-20(29(36)39-4-2)14-23(31)27(25)33-8-6-5-7-32-26/h5-6,13-16,21,32-33H,3-4,7-12,17-18,30-31H2,1-2H3/b6-5+.
What are the key properties of diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate?
diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate has a molecular weight of 569.66 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate is sourced from PubChem (CID 165153049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).