ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate

C21H28N2O5 — CID 90328291

IUPACethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]1C3CCC(CC3)N1C2=O
InChIInChI=1S/C21H28N2O5/c1-3-5-10-28-19-17-20(25)23-14-8-6-13(7-9-14)16(23)12-22(17)11-15(18(19)24)21(26)27-4-2/h11,13-14,16H,3-10,12H2,1-2H3/t13?,14?,16-/m1/s1
InChIKeyFMOLFIOIDMWAGE-ZBCRRDGASA-N
MW388.46 g/mol
LogP2.60
Rot. Bonds6

About ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate

ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate (PubChem CID 90328291) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
PubChem CID90328291
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]1C3CCC(CC3)N1C2=O
InChIInChI=1S/C21H28N2O5/c1-3-5-10-28-19-17-20(25)23-14-8-6-13(7-9-14)16(23)12-22(17)11-15(18(19)24)21(26)27-4-2/h11,13-14,16H,3-10,12H2,1-2H3/t13?,14?,16-/m1/s1
InChIKeyFMOLFIOIDMWAGE-ZBCRRDGASA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate with MolForge

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Related Compounds

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
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 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
CID 138501545
ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 90328484
(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328492
(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328356
(1R,11R,12S,14R)-5-butoxy-14-fluoro-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
CID 130429353
(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
diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
CID 130359984
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877
methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 67471618

Frequently Asked Questions

What is the IUPAC name of ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate?
The IUPAC name of 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) is ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate.
What is the SMILES notation for ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate?
The canonical SMILES for ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate is CCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]1C3CCC(CC3)N1C2=O.
What is the InChIKey of ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate?
The InChIKey is FMOLFIOIDMWAGE-ZBCRRDGASA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-5-10-28-19-17-20(25)23-14-8-6-13(7-9-14)16(23)12-22(17)11-15(18(19)24)21(26)27-4-2/h11,13-14,16H,3-10,12H2,1-2H3/t13?,14?,16-/m1/s1.
What are the key properties of ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate?
ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate is sourced from PubChem (CID 90328291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).