dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C30H32N4O5 — CID 102303996

IUPACdimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(CCc1ccccc1)[C@H]2c1ccccn1
InChIInChI=1S/C30H32N4O5/c1-33-19-29(27(36)38-2)24(22-13-7-9-16-31-22)34(18-15-21-11-5-4-6-12-21)25(23-14-8-10-17-32-23)30(20-33,26(29)35)28(37)39-3/h4-14,16-17,24-25H,15,18-20H2,1-3H3/t24-,25+,29?,30?
InChIKeyNRTOPIATMLFMKN-WLJAODTFSA-N
MW528.61 g/mol
LogP2.65
Rot. Bonds7

About dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102303996) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID102303996
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Namedimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(CCc1ccccc1)[C@H]2c1ccccn1
InChIInChI=1S/C30H32N4O5/c1-33-19-29(27(36)38-2)24(22-13-7-9-16-31-22)34(18-15-21-11-5-4-6-12-21)25(23-14-8-10-17-32-23)30(20-33,26(29)35)28(37)39-3/h4-14,16-17,24-25H,15,18-20H2,1-3H3/t24-,25+,29?,30?
InChIKeyNRTOPIATMLFMKN-WLJAODTFSA-N
XLogP2.65
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102303996) is dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(CCc1ccccc1)[C@H]2c1ccccn1.
What is the InChIKey of dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is NRTOPIATMLFMKN-WLJAODTFSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-33-19-29(27(36)38-2)24(22-13-7-9-16-31-22)34(18-15-21-11-5-4-6-12-21)25(23-14-8-10-17-32-23)30(20-33,26(29)35)28(37)39-3/h4-14,16-17,24-25H,15,18-20H2,1-3H3/t24-,25+,29?,30?.
What are the key properties of dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 528.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-7-methyl-9-oxo-3-(2-phenylethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102303996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).