ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

C31H44N2O2 — CID 71740920

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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(c2ccc(C)c(C)c2)N=C14
InChIInChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)14-8-13-29(5)24(30)12-16-31-19-28(4,15-11-25(29)31)26-23(31)18-33(32-26)22-10-9-20(2)21(3)17-22/h9-10,17,23-25H,7-8,11-16,18-19H2,1-6H3/t23-,24+,25+,28+,29-,30-,31-/m1/s1
InChIKeyNIXCDMGGGPRACQ-PWWSBYDTSA-N
MW476.71 g/mol
LogP7.07
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71740920) 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-(3,4-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-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71740920
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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(c2ccc(C)c(C)c2)N=C14
InChIInChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)14-8-13-29(5)24(30)12-16-31-19-28(4,15-11-25(29)31)26-23(31)18-33(32-26)22-10-9-20(2)21(3)17-22/h9-10,17,23-25H,7-8,11-16,18-19H2,1-6H3/t23-,24+,25+,28+,29-,30-,31-/m1/s1
InChIKeyNIXCDMGGGPRACQ-PWWSBYDTSA-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-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71740920) is ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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-(3,4-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-(3,4-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(c2ccc(C)c(C)c2)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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 NIXCDMGGGPRACQ-PWWSBYDTSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-7-35-27(34)30(6)14-8-13-29(5)24(30)12-16-31-19-28(4,15-11-25(29)31)26-23(31)18-33(32-26)22-10-9-20(2)21(3)17-22/h9-10,17,23-25H,7-8,11-16,18-19H2,1-6H3/t23-,24+,25+,28+,29-,30-,31-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(3,4-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-(3,4-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-(3,4-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 71740920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).