dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate

C44H46N2O8 — CID 10876346

IUPACdimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C2C(CO)(C3N(Cc4ccccc4)C=C(C(=O)OC)[C@@H](c4ccc(OC)cc4)C23CO)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C44H46N2O8/c1-51-33-19-15-31(16-20-33)37-35(39(49)53-3)25-45(23-29-11-7-5-8-12-29)41-43(37,27-47)42-44(41,28-48)38(32-17-21-34(52-2)22-18-32)36(40(50)54-4)26-46(42)24-30-13-9-6-10-14-30/h5-22,25-26,37-38,41-42,47-48H,23-24,27-28H2,1-4H3/t37-,38+,41?,42?,43?,44?
InChIKeyCHPJMELPULNQCV-PVDPDNOQSA-N
MW730.86 g/mol
LogP5.42
Rot. Bonds12

About dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate

dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate (PubChem CID 10876346) has the molecular formula C44H46N2O8 and a molecular weight of 730.86 g/mol. Its IUPAC name is dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
PubChem CID10876346
Molecular FormulaC44H46N2O8
Molecular Weight730.86 g/mol
Exact Mass730.33
IUPAC Namedimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C2C(CO)(C3N(Cc4ccccc4)C=C(C(=O)OC)[C@@H](c4ccc(OC)cc4)C23CO)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C44H46N2O8/c1-51-33-19-15-31(16-20-33)37-35(39(49)53-3)25-45(23-29-11-7-5-8-12-29)41-43(37,27-47)42-44(41,28-48)38(32-17-21-34(52-2)22-18-32)36(40(50)54-4)26-46(42)24-30-13-9-6-10-14-30/h5-22,25-26,37-38,41-42,47-48H,23-24,27-28H2,1-4H3/t37-,38+,41?,42?,43?,44?
InChIKeyCHPJMELPULNQCV-PVDPDNOQSA-N
XLogP5.42
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate?
The IUPAC name of dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate (CID 10876346) is dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate.
What is the SMILES notation for dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate?
The canonical SMILES for dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C2C(CO)(C3N(Cc4ccccc4)C=C(C(=O)OC)[C@@H](c4ccc(OC)cc4)C23CO)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate?
The InChIKey is CHPJMELPULNQCV-PVDPDNOQSA-N. The full InChI is InChI=1S/C44H46N2O8/c1-51-33-19-15-31(16-20-33)37-35(39(49)53-3)25-45(23-29-11-7-5-8-12-29)41-43(37,27-47)42-44(41,28-48)38(32-17-21-34(52-2)22-18-32)36(40(50)54-4)26-46(42)24-30-13-9-6-10-14-30/h5-22,25-26,37-38,41-42,47-48H,23-24,27-28H2,1-4H3/t37-,38+,41?,42?,43?,44?.
What are the key properties of dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate?
dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate has a molecular weight of 730.86 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate is sourced from PubChem (CID 10876346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).