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

C31H42N2O2 — CID 71741039

IUPACethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccc(C)c(C)c2)c14
InChIInChI=1S/C31H42N2O2/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)18-32-33(26)22-10-9-20(2)21(3)17-22/h9-10,17-18,24-25H,7-8,11-16,19H2,1-6H3/t24-,25-,28-,29+,30+,31+/m0/s1
InChIKeyPNHLJPSTRYLXKI-WWNLHDJJSA-N
MW474.69 g/mol
LogP6.97
Rot. Bonds3

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

ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (PubChem CID 71741039) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71741039
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccc(C)c(C)c2)c14
InChIInChI=1S/C31H42N2O2/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)18-32-33(26)22-10-9-20(2)21(3)17-22/h9-10,17-18,24-25H,7-8,11-16,19H2,1-6H3/t24-,25-,28-,29+,30+,31+/m0/s1
InChIKeyPNHLJPSTRYLXKI-WWNLHDJJSA-N
XLogP6.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71741039) is ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-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)c1cnn(-c2ccc(C)c(C)c2)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The InChIKey is PNHLJPSTRYLXKI-WWNLHDJJSA-N. The full InChI is InChI=1S/C31H42N2O2/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)18-32-33(26)22-10-9-20(2)21(3)17-22/h9-10,17-18,24-25H,7-8,11-16,19H2,1-6H3/t24-,25-,28-,29+,30+,31+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 6.97, 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)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is sourced from PubChem (CID 71741039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).