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

C30H40N2O2 — CID 71740564

IUPACethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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(-c2ccccc2C)c14
InChIInChI=1S/C30H40N2O2/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)18-31-32(25)22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3/t23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyBQYJNVLYZABXNE-DKGBQNOMSA-N
MW460.66 g/mol
LogP6.66
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (PubChem CID 71740564) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71740564
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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(-c2ccccc2C)c14
InChIInChI=1S/C30H40N2O2/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)18-31-32(25)22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3/t23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyBQYJNVLYZABXNE-DKGBQNOMSA-N
XLogP6.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71740564) is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-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(-c2ccccc2C)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The InChIKey is BQYJNVLYZABXNE-DKGBQNOMSA-N. The full InChI is InChI=1S/C30H40N2O2/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)18-31-32(25)22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3/t23-,24-,27-,28+,29+,30+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(2-methylphenyl)-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)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate has a molecular weight of 460.66 g/mol, XLogP of 6.66, 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)-5,9,13-trimethyl-15-(2-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is sourced from PubChem (CID 71740564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).