ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate

C23H23N3O5 — CID 162415633

IUPACethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
SMILESCCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccccc1)N=C2c1ccc(OC)cc1
InChIInChI=1S/C23H23N3O5/c1-4-31-22(29)25-19(27)14-15(2)23(25)20(16-10-12-18(30-3)13-11-16)24-26(21(23)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3/t15-,23-/m1/s1
InChIKeyVESLFMUSBJWFLM-IQMFZBJNSA-N
MW421.45 g/mol
LogP3.21
Rot. Bonds4

About ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate

ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate (PubChem CID 162415633) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
PubChem CID162415633
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
SMILESCCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccccc1)N=C2c1ccc(OC)cc1
InChIInChI=1S/C23H23N3O5/c1-4-31-22(29)25-19(27)14-15(2)23(25)20(16-10-12-18(30-3)13-11-16)24-26(21(23)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3/t15-,23-/m1/s1
InChIKeyVESLFMUSBJWFLM-IQMFZBJNSA-N
XLogP3.21
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The IUPAC name of ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate (CID 162415633) is ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate.
What is the SMILES notation for ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The canonical SMILES for ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate is CCOC(=O)N1C(=O)C[C@@H](C)[C@@]12C(=O)N(c1ccccc1)N=C2c1ccc(OC)cc1.
What is the InChIKey of ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
The InChIKey is VESLFMUSBJWFLM-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-31-22(29)25-19(27)14-15(2)23(25)20(16-10-12-18(30-3)13-11-16)24-26(21(23)28)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3/t15-,23-/m1/s1.
What are the key properties of ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate?
ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate is sourced from PubChem (CID 162415633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).