ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate

C28H32N4O4 — CID 10005724

IUPACethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)c3c(c(=O)n(C)c(=O)n3C)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H32N4O4/c1-4-36-27(34)22-15-21-18-31(16-19-11-7-5-8-12-19)25-23(26(33)30(3)28(35)29(25)2)24(21)32(22)17-20-13-9-6-10-14-20/h5-14,21-22,24H,4,15-18H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyRIGDCXJWOHTLHA-CQOQZXRMSA-N
MW488.59 g/mol
LogP2.60
Rot. Bonds6

About ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate

ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate (PubChem CID 10005724) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate
PubChem CID10005724
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Nameethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)c3c(c(=O)n(C)c(=O)n3C)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H32N4O4/c1-4-36-27(34)22-15-21-18-31(16-19-11-7-5-8-12-19)25-23(26(33)30(3)28(35)29(25)2)24(21)32(22)17-20-13-9-6-10-14-20/h5-14,21-22,24H,4,15-18H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyRIGDCXJWOHTLHA-CQOQZXRMSA-N
XLogP2.60
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate?
The IUPAC name of ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate (CID 10005724) is ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate.
What is the SMILES notation for ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate?
The canonical SMILES for ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate is CCOC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)c3c(c(=O)n(C)c(=O)n3C)[C@@H]2N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate?
The InChIKey is RIGDCXJWOHTLHA-CQOQZXRMSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-4-36-27(34)22-15-21-18-31(16-19-11-7-5-8-12-19)25-23(26(33)30(3)28(35)29(25)2)24(21)32(22)17-20-13-9-6-10-14-20/h5-14,21-22,24H,4,15-18H2,1-3H3/t21-,22-,24-/m1/s1.
What are the key properties of ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate?
ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate is sourced from PubChem (CID 10005724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).