ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

C38H47N5O7 — CID 173095906

IUPACethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
SMILESCCOC(=O)C1CCC=CCCCCCN(Cc2ccc(OC)cc2)C(=O)N2CC(Oc3cc(OC)nc(-c4ccccc4)n3)CC2C(=O)N1
InChIInChI=1S/C38H47N5O7/c1-4-49-37(45)31-17-13-8-6-5-7-9-14-22-42(25-27-18-20-29(47-2)21-19-27)38(46)43-26-30(23-32(43)36(44)39-31)50-34-24-33(48-3)40-35(41-34)28-15-11-10-12-16-28/h6,8,10-12,15-16,18-21,24,30-32H,4-5,7,9,13-14,17,22-23,25-26H2,1-3H3,(H,39,44)
InChIKeyGQZXJWCFZVEYQF-UHFFFAOYSA-N
MW685.82 g/mol
LogP5.56
Rot. Bonds9

About ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (PubChem CID 173095906) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
PubChem CID173095906
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Nameethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
SMILESCCOC(=O)C1CCC=CCCCCCN(Cc2ccc(OC)cc2)C(=O)N2CC(Oc3cc(OC)nc(-c4ccccc4)n3)CC2C(=O)N1
InChIInChI=1S/C38H47N5O7/c1-4-49-37(45)31-17-13-8-6-5-7-9-14-22-42(25-27-18-20-29(47-2)21-19-27)38(46)43-26-30(23-32(43)36(44)39-31)50-34-24-33(48-3)40-35(41-34)28-15-11-10-12-16-28/h6,8,10-12,15-16,18-21,24,30-32H,4-5,7,9,13-14,17,22-23,25-26H2,1-3H3,(H,39,44)
InChIKeyGQZXJWCFZVEYQF-UHFFFAOYSA-N
XLogP5.56
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (CID 173095906) is ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is CCOC(=O)C1CCC=CCCCCCN(Cc2ccc(OC)cc2)C(=O)N2CC(Oc3cc(OC)nc(-c4ccccc4)n3)CC2C(=O)N1.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?
The InChIKey is GQZXJWCFZVEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-4-49-37(45)31-17-13-8-6-5-7-9-14-22-42(25-27-18-20-29(47-2)21-19-27)38(46)43-26-30(23-32(43)36(44)39-31)50-34-24-33(48-3)40-35(41-34)28-15-11-10-12-16-28/h6,8,10-12,15-16,18-21,24,30-32H,4-5,7,9,13-14,17,22-23,25-26H2,1-3H3,(H,39,44).
What are the key properties of ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?
ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate has a molecular weight of 685.82 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is sourced from PubChem (CID 173095906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).