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

C26H30N4O5 — CID 101193204

IUPACdimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CN(C3CCC3)C[C@@](C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C26H30N4O5/c1-29-20(18-11-4-6-13-27-18)25(23(32)34-2)15-30(17-9-8-10-17)16-26(22(25)31,24(33)35-3)21(29)19-12-5-7-14-28-19/h4-7,11-14,17,20-21H,8-10,15-16H2,1-3H3/t20?,21?,25-,26+
InChIKeyJPSVQIHFZPVYQP-HWUWZZFZSA-N
MW478.55 g/mol
LogP1.96
Rot. Bonds5

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

dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 101193204) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID101193204
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namedimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CN(C3CCC3)C[C@@](C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C26H30N4O5/c1-29-20(18-11-4-6-13-27-18)25(23(32)34-2)15-30(17-9-8-10-17)16-26(22(25)31,24(33)35-3)21(29)19-12-5-7-14-28-19/h4-7,11-14,17,20-21H,8-10,15-16H2,1-3H3/t20?,21?,25-,26+
InChIKeyJPSVQIHFZPVYQP-HWUWZZFZSA-N
XLogP1.96
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-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 (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 101193204) is dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@@]12CN(C3CCC3)C[C@@](C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is JPSVQIHFZPVYQP-HWUWZZFZSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-29-20(18-11-4-6-13-27-18)25(23(32)34-2)15-30(17-9-8-10-17)16-26(22(25)31,24(33)35-3)21(29)19-12-5-7-14-28-19/h4-7,11-14,17,20-21H,8-10,15-16H2,1-3H3/t20?,21?,25-,26+.
What are the key properties of dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 101193204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).