methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate

C21H26N2O7 — CID 71730571

IUPACmethyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@@]23C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]2CC(=O)N13
InChIInChI=1S/C21H26N2O7/c1-11-9-21-14-7-18(29-3)17(28-2)6-12(14)5-16(20(25)30-4)23(21)19(24)8-15(21)13(11)10-22(26)27/h6-7,11,13,15-16H,5,8-10H2,1-4H3/t11-,13+,15-,16-,21-/m0/s1
InChIKeyGJGSQVMXNMUMSL-IIXIMBLJSA-N
MW418.45 g/mol
LogP1.78
Rot. Bonds5

About methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate

methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate (PubChem CID 71730571) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate
PubChem CID71730571
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namemethyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@@]23C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]2CC(=O)N13
InChIInChI=1S/C21H26N2O7/c1-11-9-21-14-7-18(29-3)17(28-2)6-12(14)5-16(20(25)30-4)23(21)19(24)8-15(21)13(11)10-22(26)27/h6-7,11,13,15-16H,5,8-10H2,1-4H3/t11-,13+,15-,16-,21-/m0/s1
InChIKeyGJGSQVMXNMUMSL-IIXIMBLJSA-N
XLogP1.78
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate with MolForge

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Related Compounds

14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966
(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
CID 71730310
(3aR,4R,5S,6aS)-1-[2-(3,4-dimethylphenyl)ethyl]-5-methyl-4-(nitromethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one;(4R,5S)-6a-hydroxy-1-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(nitromethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]pyrrol-2-one;methyl (2S)-3-(3,4-dimethylphenyl)-2-[(4R,5S)-5-methyl-4-(nitromethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]propanoate;methyl (1R,9S,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate;(1R,13S,14R,15S)-4,5,15-trimethyl-14-(nitromethyl)-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-trien-11-one
CID 160835916
dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate
CID 10346692
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 11545402
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915472
3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid
CID 23009442
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate (CID 71730571) is methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate is COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@@]23C[C@H](C)[C@@H](C[N+](=O)[O-])[C@@H]2CC(=O)N13.
What is the InChIKey of methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate?
The InChIKey is GJGSQVMXNMUMSL-IIXIMBLJSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-11-9-21-14-7-18(29-3)17(28-2)6-12(14)5-16(20(25)30-4)23(21)19(24)8-15(21)13(11)10-22(26)27/h6-7,11,13,15-16H,5,8-10H2,1-4H3/t11-,13+,15-,16-,21-/m0/s1.
What are the key properties of methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate?
methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,13S,14R,15S)-4,5-dimethoxy-15-methyl-14-(nitromethyl)-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 71730571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).