(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one

C102H142N8O3 — CID 159303789

IUPAC(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
SMILESC=Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.CCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.C[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1.Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5CCCCC[C@]5(C)C4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2.C26H34N2O.C25H36N2.C24H34N2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2;1-4-18-15-19(17-27-16-18)21-8-9-22-20-11-14-28-24(29)7-5-6-12-26(28,3)23(20)10-13-25(21,22)2;1-18-15-19(17-26-16-18)21-7-8-22-20-10-14-27-13-6-4-5-11-25(27,3)23(20)9-12-24(21,22)2;1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3;4,8,15-17,20,22-23H,1,5-7,9-14H2,2-3H3;7,15-17,20,22-23H,4-6,8-14H2,1-3H3;6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t21-,23-,24?,26+,27+;20-,22-,23?,25+,26+;20-,22-,23?,24+,25+;19-,21-,22?,23+,24+/m0000/s1
InChIKeyLBQSQUMWIAWCFQ-SMBQEXTLSA-N
MW1528.31 g/mol
LogP23.02
Rot. Bonds8

About (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one

(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one (PubChem CID 159303789) has the molecular formula C102H142N8O3 and a molecular weight of 1528.31 g/mol. Its IUPAC name is (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one.

Molecular Properties

Compound Name(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
PubChem CID159303789
Molecular FormulaC102H142N8O3
Molecular Weight1528.31 g/mol
Exact Mass1527.12
IUPAC Name(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
SMILESC=Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.CCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.C[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1.Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5CCCCC[C@]5(C)C4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2.C26H34N2O.C25H36N2.C24H34N2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2;1-4-18-15-19(17-27-16-18)21-8-9-22-20-11-14-28-24(29)7-5-6-12-26(28,3)23(20)10-13-25(21,22)2;1-18-15-19(17-26-16-18)21-7-8-22-20-10-14-27-13-6-4-5-11-25(27,3)23(20)9-12-24(21,22)2;1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3;4,8,15-17,20,22-23H,1,5-7,9-14H2,2-3H3;7,15-17,20,22-23H,4-6,8-14H2,1-3H3;6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t21-,23-,24?,26+,27+;20-,22-,23?,25+,26+;20-,22-,23?,24+,25+;19-,21-,22?,23+,24+/m0000/s1
InChIKeyLBQSQUMWIAWCFQ-SMBQEXTLSA-N
XLogP23.02
TPSA107.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.31
LogP ≤ 523.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one?
The IUPAC name of (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one (CID 159303789) is (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one.
What is the SMILES notation for (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one?
The canonical SMILES for (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one is C=Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.CCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.C[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1.Cc1cncc(C2=CC[C@H]3[C@@H]4CCN5CCCCC[C@]5(C)C4CC[C@]23C)c1.
What is the InChIKey of (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one?
The InChIKey is LBQSQUMWIAWCFQ-SMBQEXTLSA-N. The full InChI is InChI=1S/C27H38N2O2.C26H34N2O.C25H36N2.C24H34N2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2;1-4-18-15-19(17-27-16-18)21-8-9-22-20-11-14-28-24(29)7-5-6-12-26(28,3)23(20)10-13-25(21,22)2;1-18-15-19(17-26-16-18)21-7-8-22-20-10-14-27-13-6-4-5-11-25(27,3)23(20)9-12-24(21,22)2;1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3;4,8,15-17,20,22-23H,1,5-7,9-14H2,2-3H3;7,15-17,20,22-23H,4-6,8-14H2,1-3H3;6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t21-,23-,24?,26+,27+;20-,22-,23?,25+,26+;20-,22-,23?,24+,25+;19-,21-,22?,23+,24+/m0000/s1.
What are the key properties of (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one?
(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one has a molecular weight of 1528.31 g/mol, XLogP of 23.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one is sourced from PubChem (CID 159303789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).