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

C28H37NO2 — CID 44590396

IUPACethyl (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
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1c4[nH]c2ccccc12
InChIInChI=1S/C28H37NO2/c1-5-31-24(30)27(4)14-8-13-26(3)20(27)12-16-28-17-25(2,15-11-21(26)28)23-22(28)18-9-6-7-10-19(18)29-23/h6-7,9-10,20-21,29H,5,8,11-17H2,1-4H3/t20-,21-,25-,26+,27+,28-/m0/s1
InChIKeyOSLWLBNQGBGFOG-QOZQIPARSA-N
MW419.61 g/mol
LogP6.65
Rot. Bonds2

About 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

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 (PubChem CID 44590396) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID44590396
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1c4[nH]c2ccccc12
InChIInChI=1S/C28H37NO2/c1-5-31-24(30)27(4)14-8-13-26(3)20(27)12-16-28-17-25(2,15-11-21(26)28)23-22(28)18-9-6-7-10-19(18)29-23/h6-7,9-10,20-21,29H,5,8,11-17H2,1-4H3/t20-,21-,25-,26+,27+,28-/m0/s1
InChIKeyOSLWLBNQGBGFOG-QOZQIPARSA-N
XLogP6.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 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-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1c4[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is OSLWLBNQGBGFOG-QOZQIPARSA-N. The full InChI is InChI=1S/C28H37NO2/c1-5-31-24(30)27(4)14-8-13-26(3)20(27)12-16-28-17-25(2,15-11-21(26)28)23-22(28)18-9-6-7-10-19(18)29-23/h6-7,9-10,20-21,29H,5,8,11-17H2,1-4H3/t20-,21-,25-,26+,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.61 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44590396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).