diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate

C30H34N2O7 — CID 139254341

IUPACdiethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C(C)(C)[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H34N2O7/c1-6-38-26(34)29(27(35)39-7-2)16-23-28(4,5)24-21-10-8-9-11-22(21)25(33)30(23,17-29)31(24)18(3)19-12-14-20(15-13-19)32(36)37/h8-15,18,23-24H,6-7,16-17H2,1-5H3/t18-,23+,24+,30+/m0/s1
InChIKeyIEADZFOBPFMIHX-STUAPGLFSA-N
MW534.61 g/mol
LogP5.20
Rot. Bonds7

About diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate

diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate (PubChem CID 139254341) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
PubChem CID139254341
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Namediethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C(C)(C)[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H34N2O7/c1-6-38-26(34)29(27(35)39-7-2)16-23-28(4,5)24-21-10-8-9-11-22(21)25(33)30(23,17-29)31(24)18(3)19-12-14-20(15-13-19)32(36)37/h8-15,18,23-24H,6-7,16-17H2,1-5H3/t18-,23+,24+,30+/m0/s1
InChIKeyIEADZFOBPFMIHX-STUAPGLFSA-N
XLogP5.20
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The IUPAC name of diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate (CID 139254341) is diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate.
What is the SMILES notation for diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The canonical SMILES for diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2C(C)(C)[C@H]3c4ccccc4C(=O)[C@]2(C1)N3[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
The InChIKey is IEADZFOBPFMIHX-STUAPGLFSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-6-38-26(34)29(27(35)39-7-2)16-23-28(4,5)24-21-10-8-9-11-22(21)25(33)30(23,17-29)31(24)18(3)19-12-14-20(15-13-19)32(36)37/h8-15,18,23-24H,6-7,16-17H2,1-5H3/t18-,23+,24+,30+/m0/s1.
What are the key properties of diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate?
diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate has a molecular weight of 534.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,9S,11R)-10,10-dimethyl-15-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate is sourced from PubChem (CID 139254341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).