1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one

C26H39N3O — CID 134149317

IUPAC1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(n4ccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C26H39N3O/c1-5-23(30)28-15-6-11-24(2)19(17-28)9-12-25(3)20-7-8-22(29-16-14-27-18-29)26(20,4)13-10-21(24)25/h8,14,16,18-21H,5-7,9-13,15,17H2,1-4H3/t19-,20-,21+,24-,25-,26-/m0/s1
InChIKeyPMOAADLITLUSTN-MZOJKCAESA-N
MW409.62 g/mol
LogP5.62
Rot. Bonds2

About 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one

1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one (PubChem CID 134149317) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one
PubChem CID134149317
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(n4ccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C26H39N3O/c1-5-23(30)28-15-6-11-24(2)19(17-28)9-12-25(3)20-7-8-22(29-16-14-27-18-29)26(20,4)13-10-21(24)25/h8,14,16,18-21H,5-7,9-13,15,17H2,1-4H3/t19-,20-,21+,24-,25-,26-/m0/s1
InChIKeyPMOAADLITLUSTN-MZOJKCAESA-N
XLogP5.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one?
The IUPAC name of 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one (CID 134149317) is 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one is CCC(=O)N1CCC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)C(n4ccnc4)=CC[C@@H]32)C1.
What is the InChIKey of 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one?
The InChIKey is PMOAADLITLUSTN-MZOJKCAESA-N. The full InChI is InChI=1S/C26H39N3O/c1-5-23(30)28-15-6-11-24(2)19(17-28)9-12-25(3)20-7-8-22(29-16-14-27-18-29)26(20,4)13-10-21(24)25/h8,14,16,18-21H,5-7,9-13,15,17H2,1-4H3/t19-,20-,21+,24-,25-,26-/m0/s1.
What are the key properties of 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one?
1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one has a molecular weight of 409.62 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,11,16-trimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-yl]propan-1-one is sourced from PubChem (CID 134149317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).