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

C30H42N2O2 — CID 71739809

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-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(c2ccccc2C)N=C14
InChIInChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-9-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-21(30)18-32(31-25)22-11-8-7-10-20(22)2/h7-8,10-11,21,23-24H,6,9,12-19H2,1-5H3/t21-,23+,24+,27+,28-,29-,30-/m1/s1
InChIKeyCCGLOZFRHIHZGZ-YXLDXXHPSA-N
MW462.68 g/mol
LogP6.76
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-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-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71739809) 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-(2-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-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71739809
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-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(c2ccccc2C)N=C14
InChIInChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-9-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-21(30)18-32(31-25)22-11-8-7-10-20(22)2/h7-8,10-11,21,23-24H,6,9,12-19H2,1-5H3/t21-,23+,24+,27+,28-,29-,30-/m1/s1
InChIKeyCCGLOZFRHIHZGZ-YXLDXXHPSA-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-(2-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

CID 71739674
CID 71739674
CID 71739805
CID 71739805
CID 71739933
CID 71739933
CID 71739936
CID 71739936
CID 71740189
CID 71740189
CID 71740919
CID 71740919
CID 71740920
CID 71740920
CID 44565175
CID 44565175
CID 71739671
CID 71739671
CID 71739672
CID 71739672
CID 71739673
CID 71739673
CID 71739675
CID 71739675

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-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-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71739809) is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-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-(2-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-(2-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(c2ccccc2C)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is CCGLOZFRHIHZGZ-YXLDXXHPSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-6-34-26(33)29(5)15-9-14-28(4)23(29)13-17-30-19-27(3,16-12-24(28)30)25-21(30)18-32(31-25)22-11-8-7-10-20(22)2/h7-8,10-11,21,23-24H,6,9,12-19H2,1-5H3/t21-,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-(2-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-(2-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-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 71739809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).