dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C21H23N3O6 — CID 102207240

IUPACdimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H23N3O6/c1-11-14-10-15(12-6-8-13(9-7-12)24(27)28)22-17(20(26)30-5)16(19(25)29-4)18(23(14)22)21(11,2)3/h6-9,15,18H,10H2,1-5H3/t15-,18+/m0/s1
InChIKeyAAVBJECPJCXRNM-MAUKXSAKSA-N
MW413.43 g/mol
LogP2.85
Rot. Bonds4

About dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 102207240) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
PubChem CID102207240
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namedimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H23N3O6/c1-11-14-10-15(12-6-8-13(9-7-12)24(27)28)22-17(20(26)30-5)16(19(25)29-4)18(23(14)22)21(11,2)3/h6-9,15,18H,10H2,1-5H3/t15-,18+/m0/s1
InChIKeyAAVBJECPJCXRNM-MAUKXSAKSA-N
XLogP2.85
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 11201435
dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505761
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
dimethyl (2R,13bR)-2-(4-nitrophenyl)-2,13b-dihydro-[1,3]oxazino[3,2-f]phenanthridine-3,4-dicarboxylate
CID 53343310
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 102207240) is dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The InChIKey is AAVBJECPJCXRNM-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11-14-10-15(12-6-8-13(9-7-12)24(27)28)22-17(20(26)30-5)16(19(25)29-4)18(23(14)22)21(11,2)3/h6-9,15,18H,10H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 102207240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).