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

C30H42N2O2 — CID 71739933

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)cc2)N=C14
InChIInChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-7-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-22(30)18-32(31-25)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23+,24+,27+,28-,29-,30-/m1/s1
InChIKeyFOCGRMFAHAFHIB-OMIXQGPCSA-N
MW462.68 g/mol
LogP6.76
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71739933) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71739933
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)cc2)N=C14
InChIInChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-7-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-22(30)18-32(31-25)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23+,24+,27+,28-,29-,30-/m1/s1
InChIKeyFOCGRMFAHAFHIB-OMIXQGPCSA-N
XLogP6.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590790
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
ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
CID 71561067
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-phenyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
CID 71740314
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate
CID 44590396
[(1S,5R,9S,13R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
CID 102054500
ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-chlorophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559448
ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559556
ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 70688849
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559793

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71739933) is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-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)cc2)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is FOCGRMFAHAFHIB-OMIXQGPCSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-7-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-22(30)18-32(31-25)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23+,24+,27+,28-,29-,30-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-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)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate has a molecular weight of 462.68 g/mol, XLogP of 6.76, 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)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 71739933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).