ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate

C25H28N2O5 — CID 135277903

IUPACethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
SMILESCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCC(CC3)C1C2
InChIInChI=1S/C25H28N2O5/c1-2-31-25(30)19-13-26-14-20-17-9-6-10-18(12-11-17)27(20)24(29)21(26)23(22(19)28)32-15-16-7-4-3-5-8-16/h3-5,7-8,13,17-18,20H,2,6,9-12,14-15H2,1H3
InChIKeyHUZSLFALJHTFNX-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate

ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate (PubChem CID 135277903) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
PubChem CID135277903
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
SMILESCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCC(CC3)C1C2
InChIInChI=1S/C25H28N2O5/c1-2-31-25(30)19-13-26-14-20-17-9-6-10-18(12-11-17)27(20)24(29)21(26)23(22(19)28)32-15-16-7-4-3-5-8-16/h3-5,7-8,13,17-18,20H,2,6,9-12,14-15H2,1H3
InChIKeyHUZSLFALJHTFNX-UHFFFAOYSA-N
XLogP3.39
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate with MolForge

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Related Compounds

ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
CID 138501545
ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
CID 90328291
(11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane
CID 159907006
(1S,11R,12R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328051
ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
CID 90328295
(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 90328177
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
(3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 140802638
(7R)-7,13-dimethyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 122693673
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 126542296
14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123742686

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate?
The IUPAC name of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate (CID 135277903) is ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate.
What is the SMILES notation for ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate?
The canonical SMILES for ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate is CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCC(CC3)C1C2.
What is the InChIKey of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate?
The InChIKey is HUZSLFALJHTFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-31-25(30)19-13-26-14-20-17-9-6-10-18(12-11-17)27(20)24(29)21(26)23(22(19)28)32-15-16-7-4-3-5-8-16/h3-5,7-8,13,17-18,20H,2,6,9-12,14-15H2,1H3.
What are the key properties of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate?
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate is sourced from PubChem (CID 135277903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).