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

C25H34N2O2 — CID 53312170

IUPAC(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C25H34N2O2/c1-4-17-14-26-15-22(27-17)21-8-7-19-18-6-5-16-13-23(28)29-12-11-24(16,2)20(18)9-10-25(19,21)3/h8,14-16,18-20H,4-7,9-13H2,1-3H3/t16-,18-,19-,20-,24-,25-/m0/s1
InChIKeyLJERAHIYSJNNTJ-LNTIOWCSSA-N
MW394.56 g/mol
LogP5.23
Rot. Bonds2

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

(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (PubChem CID 53312170) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
PubChem CID53312170
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C25H34N2O2/c1-4-17-14-26-15-22(27-17)21-8-7-19-18-6-5-16-13-23(28)29-12-11-24(16,2)20(18)9-10-25(19,21)3/h8,14-16,18-20H,4-7,9-13H2,1-3H3/t16-,18-,19-,20-,24-,25-/m0/s1
InChIKeyLJERAHIYSJNNTJ-LNTIOWCSSA-N
XLogP5.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311151
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,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46204634
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 159412346
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 58356550
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
CID 134149073
(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one;(1'S,2'R,8'R,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
CID 159517132
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (CID 53312170) is (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[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-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The canonical SMILES for (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is CCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The InChIKey is LJERAHIYSJNNTJ-LNTIOWCSSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-17-14-26-15-22(27-17)21-8-7-19-18-6-5-16-13-23(28)29-12-11-24(16,2)20(18)9-10-25(19,21)3/h8,14-16,18-20H,4-7,9-13H2,1-3H3/t16-,18-,19-,20-,24-,25-/m0/s1.
What are the key properties of (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one has a molecular weight of 394.56 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is sourced from PubChem (CID 53312170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).