methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate

C22H26N2O5 — CID 122368125

IUPACmethyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
SMILESCCCC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2
InChIInChI=1S/C22H26N2O5/c1-4-5-11-21-12-10-17(26)24-15-9-7-6-8-14(15)18(19(21)24)22(23-29-3,16(25)13-21)20(27)28-2/h6-9,23H,4-5,10-13H2,1-3H3/t21-,22-/m1/s1
InChIKeyYLFADFRFJUAWOP-FGZHOGPDSA-N
MW398.46 g/mol
LogP3.00
Rot. Bonds6

About methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate

methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate (PubChem CID 122368125) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
PubChem CID122368125
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
SMILESCCCC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2
InChIInChI=1S/C22H26N2O5/c1-4-5-11-21-12-10-17(26)24-15-9-7-6-8-14(15)18(19(21)24)22(23-29-3,16(25)13-21)20(27)28-2/h6-9,23H,4-5,10-13H2,1-3H3/t21-,22-/m1/s1
InChIKeyYLFADFRFJUAWOP-FGZHOGPDSA-N
XLogP3.00
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate with MolForge

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Related Compounds

methyl (5R,8S)-5-ethyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
CID 122368129
(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 142989435
dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462
6-pentanoyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865791
2-heptyl-3,4-dihydro-1H-naphthalen-2-ol
CID 65147056
3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2794370
methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate
CID 139185433
(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
CID 135055198
methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
CID 11324349
methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
CID 134945040
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 4868467

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The IUPAC name of methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate (CID 122368125) is methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The canonical SMILES for methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate is CCCC[C@]12CCC(=O)n3c1c(c1ccccc13)[C@@](NOC)(C(=O)OC)C(=O)C2.
What is the InChIKey of methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
The InChIKey is YLFADFRFJUAWOP-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-5-11-21-12-10-17(26)24-15-9-7-6-8-14(15)18(19(21)24)22(23-29-3,16(25)13-21)20(27)28-2/h6-9,23H,4-5,10-13H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate?
methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate is sourced from PubChem (CID 122368125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).