ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

C31H44N2O2 — CID 71740919

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2c(C)cccc2C)N=C14
InChIInChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)15-9-14-29(5)23(30)13-17-31-19-28(4,16-12-24(29)31)26-22(31)18-33(32-26)25-20(2)10-8-11-21(25)3/h8,10-11,22-24H,7,9,12-19H2,1-6H3/t22-,23+,24+,28+,29-,30-,31-/m1/s1
InChIKeyJHEAAHVNFMNSKZ-UVYKMFLPSA-N
MW476.71 g/mol
LogP7.07
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71740919) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71740919
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2c(C)cccc2C)N=C14
InChIInChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)15-9-14-29(5)23(30)13-17-31-19-28(4,16-12-24(29)31)26-22(31)18-33(32-26)25-20(2)10-8-11-21(25)3/h8,10-11,22-24H,7,9,12-19H2,1-6H3/t22-,23+,24+,28+,29-,30-,31-/m1/s1
InChIKeyJHEAAHVNFMNSKZ-UVYKMFLPSA-N
XLogP7.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71740919) is ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2c(C)cccc2C)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is JHEAAHVNFMNSKZ-UVYKMFLPSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)15-9-14-29(5)23(30)13-17-31-19-28(4,16-12-24(29)31)26-22(31)18-33(32-26)25-20(2)10-8-11-21(25)3/h8,10-11,22-24H,7,9,12-19H2,1-6H3/t22-,23+,24+,28+,29-,30-,31-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate has a molecular weight of 476.71 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 71740919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).