dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate

C19H26N2O6 — CID 11025260

IUPACdimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3CCCN4C(=O)CC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C19H26N2O6/c1-26-17(24)19(18(25)27-2)8-7-13-12-4-3-9-20-14(22)6-5-11(15(12)20)10-21(13)16(19)23/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-/m0/s1
InChIKeyYCXXTCONRMKYFC-JLNYLFASSA-N
MW378.43 g/mol
LogP0.34
Rot. Bonds2

About dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate

dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate (PubChem CID 11025260) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate
PubChem CID11025260
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namedimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3CCCN4C(=O)CC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C19H26N2O6/c1-26-17(24)19(18(25)27-2)8-7-13-12-4-3-9-20-14(22)6-5-11(15(12)20)10-21(13)16(19)23/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-/m0/s1
InChIKeyYCXXTCONRMKYFC-JLNYLFASSA-N
XLogP0.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate (CID 11025260) is dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@@H]2[C@H]3CCCN4C(=O)CC[C@@H](CN2C1=O)[C@@H]34.
What is the InChIKey of dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate?
The InChIKey is YCXXTCONRMKYFC-JLNYLFASSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-26-17(24)19(18(25)27-2)8-7-13-12-4-3-9-20-14(22)6-5-11(15(12)20)10-21(13)16(19)23/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-/m0/s1.
What are the key properties of dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate?
dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,9S,17S)-6,12-dioxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-5,5-dicarboxylate is sourced from PubChem (CID 11025260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).