(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

C22H31N3O — CID 53311922

IUPAC(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESC[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIInChI=1S/C22H31N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h6,11-12,14-18H,3-5,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyBLKMBYFZQVAOIY-CSOYKPOESA-N
MW353.51 g/mol
LogP4.10
Rot. Bonds1

About (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (PubChem CID 53311922) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
PubChem CID53311922
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESC[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIInChI=1S/C22H31N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h6,11-12,14-18H,3-5,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyBLKMBYFZQVAOIY-CSOYKPOESA-N
XLogP4.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The IUPAC name of (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (CID 53311922) is (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.
What is the SMILES notation for (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The canonical SMILES for (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is C[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12.
What is the InChIKey of (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The InChIKey is BLKMBYFZQVAOIY-CSOYKPOESA-N. The full InChI is InChI=1S/C22H31N3O/c1-21-9-10-24-20(26)13-15(21)3-4-16-17-5-6-19(25-12-11-23-14-25)22(17,2)8-7-18(16)21/h6,11-12,14-18H,3-5,7-10,13H2,1-2H3,(H,24,26)/t15-,16-,17-,18-,21-,22-/m0/s1.
What are the key properties of (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one has a molecular weight of 353.51 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is sourced from PubChem (CID 53311922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).