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

C21H30N4O — CID 53311753

IUPAC(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESC[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIInChI=1S/C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20/h6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyZUFRAOYETOFPFR-KZVLABISSA-N
MW354.50 g/mol
LogP3.50
Rot. Bonds1

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

(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (PubChem CID 53311753) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.

Molecular Properties

Compound Name(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
PubChem CID53311753
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESC[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIInChI=1S/C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20/h6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyZUFRAOYETOFPFR-KZVLABISSA-N
XLogP3.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 162205340
9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 123537228
(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one
CID 123723030
2,16-dimethyl-15-(6-methylpyrazin-2-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 76732030
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-(triazol-1-yl)-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 160960261
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163719500
(3R,5S,8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67992378
1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99571848
(3S,5S,8R,9S,10S,13S,14S)-17-chloro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101226170
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
CID 56993881

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The IUPAC name of (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (CID 53311753) is (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.
What is the SMILES notation for (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The canonical SMILES for (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12.
What is the InChIKey of (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The InChIKey is ZUFRAOYETOFPFR-KZVLABISSA-N. The full InChI is InChI=1S/C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20/h6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t14-,15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one has a molecular weight of 354.50 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is sourced from PubChem (CID 53311753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).