ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate

C27H32N2O5 — CID 138501545

IUPACethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
SMILESCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCCCC(CC3)C1C2
InChIInChI=1S/C27H32N2O5/c1-2-33-27(32)21-15-28-16-22-19-11-7-4-8-12-20(14-13-19)29(22)26(31)23(28)25(24(21)30)34-17-18-9-5-3-6-10-18/h3,5-6,9-10,15,19-20,22H,2,4,7-8,11-14,16-17H2,1H3
InChIKeyTXXBUVBTLVYRTO-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.17
Rot. Bonds5

About ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate

ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate (PubChem CID 138501545) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
PubChem CID138501545
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
SMILESCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCCCC(CC3)C1C2
InChIInChI=1S/C27H32N2O5/c1-2-33-27(32)21-15-28-16-22-19-11-7-4-8-12-20(14-13-19)29(22)26(31)23(28)25(24(21)30)34-17-18-9-5-3-6-10-18/h3,5-6,9-10,15,19-20,22H,2,4,7-8,11-14,16-17H2,1H3
InChIKeyTXXBUVBTLVYRTO-UHFFFAOYSA-N
XLogP4.17
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate with MolForge

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Related Compounds

ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
CID 135277903
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
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
(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
(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
(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
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[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate?
The IUPAC name of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate (CID 138501545) is ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate.
What is the SMILES notation for ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate?
The canonical SMILES for ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate is CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCCCCC(CC3)C1C2.
What is the InChIKey of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate?
The InChIKey is TXXBUVBTLVYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-2-33-27(32)21-15-28-16-22-19-11-7-4-8-12-20(14-13-19)29(22)26(31)23(28)25(24(21)30)34-17-18-9-5-3-6-10-18/h3,5-6,9-10,15,19-20,22H,2,4,7-8,11-14,16-17H2,1H3.
What are the key properties of ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate?
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.17, 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[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate is sourced from PubChem (CID 138501545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).