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

C29H34N4O9 — CID 71535754

IUPACdimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCCOC(=O)CN1C[C@]2(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C(c1ccccn1)N(CC(=O)OCC)C2c1ccccn1
InChIInChI=1S/C29H34N4O9/c1-5-41-21(34)15-32-17-28(26(37)39-3)23(19-11-7-9-13-30-19)33(16-22(35)42-6-2)24(20-12-8-10-14-31-20)29(18-32,25(28)36)27(38)40-4/h7-14,23-24H,5-6,15-18H2,1-4H3/t23?,24?,28-,29+
InChIKeyLFCPTUZQZJNKMF-LXCDNTOHSA-N
MW582.61 g/mol
LogP0.90
Rot. Bonds10

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

dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 71535754) has the molecular formula C29H34N4O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID71535754
Molecular FormulaC29H34N4O9
Molecular Weight582.61 g/mol
Exact Mass582.23
IUPAC Namedimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCCOC(=O)CN1C[C@]2(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C(c1ccccn1)N(CC(=O)OCC)C2c1ccccn1
InChIInChI=1S/C29H34N4O9/c1-5-41-21(34)15-32-17-28(26(37)39-3)23(19-11-7-9-13-30-19)33(16-22(35)42-6-2)24(20-12-8-10-14-31-20)29(18-32,25(28)36)27(38)40-4/h7-14,23-24H,5-6,15-18H2,1-4H3/t23?,24?,28-,29+
InChIKeyLFCPTUZQZJNKMF-LXCDNTOHSA-N
XLogP0.90
TPSA154.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 71535754) is dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-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)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is CCOC(=O)CN1C[C@]2(C(=O)OC)C(=O)[C@](C(=O)OC)(C1)C(c1ccccn1)N(CC(=O)OCC)C2c1ccccn1.
What is the InChIKey of dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is LFCPTUZQZJNKMF-LXCDNTOHSA-N. The full InChI is InChI=1S/C29H34N4O9/c1-5-41-21(34)15-32-17-28(26(37)39-3)23(19-11-7-9-13-30-19)33(16-22(35)42-6-2)24(20-12-8-10-14-31-20)29(18-32,25(28)36)27(38)40-4/h7-14,23-24H,5-6,15-18H2,1-4H3/t23?,24?,28-,29+.
What are the key properties of dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 582.61 g/mol, XLogP of 0.90, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-3,7-bis(2-ethoxy-2-oxoethyl)-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 71535754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).