4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane

C51H63N11O — CID 167538104

IUPAC4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane
SMILESC.Cc1cc(-c2cc(C)c3nn(C)cc3n2)cc2nnc(C3C[C@@H](C)N(C)[C@@H](C)C3)cc12.Cc1cc2oc(-c3cc(C)c4cc(C5C[C@@H](C)N(C)[C@@H](C)C5)nnc4c3)nc2c(C)n1
InChIInChI=1S/C25H30N6.C25H29N5O.CH4/c1-14-7-18(21-8-15(2)25-24(26-21)13-30(5)29-25)11-23-20(14)12-22(27-28-23)19-9-16(3)31(6)17(4)10-19;1-13-7-19(25-27-24-17(5)26-14(2)8-23(24)31-25)11-22-20(13)12-21(28-29-22)18-9-15(3)30(6)16(4)10-18;/h7-8,11-13,16-17,19H,9-10H2,1-6H3;7-8,11-12,15-16,18H,9-10H2,1-6H3;1H4/t16-,17+,19?;15-,16+,18?;
InChIKeyAUURMPJKBIBZMV-FYIWHTSDSA-N
MW846.14 g/mol
LogP10.76
Rot. Bonds4

About 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane

4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane (PubChem CID 167538104) has the molecular formula C51H63N11O and a molecular weight of 846.14 g/mol. Its IUPAC name is 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane.

Molecular Properties

Compound Name4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane
PubChem CID167538104
Molecular FormulaC51H63N11O
Molecular Weight846.14 g/mol
Exact Mass845.52
IUPAC Name4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane
SMILESC.Cc1cc(-c2cc(C)c3nn(C)cc3n2)cc2nnc(C3C[C@@H](C)N(C)[C@@H](C)C3)cc12.Cc1cc2oc(-c3cc(C)c4cc(C5C[C@@H](C)N(C)[C@@H](C)C5)nnc4c3)nc2c(C)n1
InChIInChI=1S/C25H30N6.C25H29N5O.CH4/c1-14-7-18(21-8-15(2)25-24(26-21)13-30(5)29-25)11-23-20(14)12-22(27-28-23)19-9-16(3)31(6)17(4)10-19;1-13-7-19(25-27-24-17(5)26-14(2)8-23(24)31-25)11-22-20(13)12-21(28-29-22)18-9-15(3)30(6)16(4)10-18;/h7-8,11-13,16-17,19H,9-10H2,1-6H3;7-8,11-12,15-16,18H,9-10H2,1-6H3;1H4/t16-,17+,19?;15-,16+,18?;
InChIKeyAUURMPJKBIBZMV-FYIWHTSDSA-N
XLogP10.76
TPSA127.67 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.14
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane?
The IUPAC name of 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane (CID 167538104) is 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane.
What is the SMILES notation for 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane?
The canonical SMILES for 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane is C.Cc1cc(-c2cc(C)c3nn(C)cc3n2)cc2nnc(C3C[C@@H](C)N(C)[C@@H](C)C3)cc12.Cc1cc2oc(-c3cc(C)c4cc(C5C[C@@H](C)N(C)[C@@H](C)C5)nnc4c3)nc2c(C)n1.
What is the InChIKey of 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane?
The InChIKey is AUURMPJKBIBZMV-FYIWHTSDSA-N. The full InChI is InChI=1S/C25H30N6.C25H29N5O.CH4/c1-14-7-18(21-8-15(2)25-24(26-21)13-30(5)29-25)11-23-20(14)12-22(27-28-23)19-9-16(3)31(6)17(4)10-19;1-13-7-19(25-27-24-17(5)26-14(2)8-23(24)31-25)11-22-20(13)12-21(28-29-22)18-9-15(3)30(6)16(4)10-18;/h7-8,11-13,16-17,19H,9-10H2,1-6H3;7-8,11-12,15-16,18H,9-10H2,1-6H3;1H4/t16-,17+,19?;15-,16+,18?;.
What are the key properties of 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane?
4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane has a molecular weight of 846.14 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[5-methyl-3-[(2R,6S)-1,2,6-trimethylpiperidin-4-yl]cinnolin-7-yl]-[1,3]oxazolo[4,5-c]pyridine;7-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-5-methyl-3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]cinnoline;methane is sourced from PubChem (CID 167538104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).