(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene

C25H31N5O — CID 155373921

IUPAC(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene
SMILESCc1cccnc1[C@@H]1CCC[C@@H]2c3nc4ccccn4c3[C@@H](C3CCN(C)CC3)ON21
InChIInChI=1S/C25H31N5O/c1-17-7-6-13-26-22(17)19-8-5-9-20-23-24(29-14-4-3-10-21(29)27-23)25(31-30(19)20)18-11-15-28(2)16-12-18/h3-4,6-7,10,13-14,18-20,25H,5,8-9,11-12,15-16H2,1-2H3/t19-,20+,25+/m0/s1
InChIKeyYTVPPFLXRJAVSJ-WZOHSFFVSA-N
MW417.56 g/mol
LogP4.63
Rot. Bonds2

About (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene

(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene (PubChem CID 155373921) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene.

Molecular Properties

Compound Name(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene
PubChem CID155373921
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene
SMILESCc1cccnc1[C@@H]1CCC[C@@H]2c3nc4ccccn4c3[C@@H](C3CCN(C)CC3)ON21
InChIInChI=1S/C25H31N5O/c1-17-7-6-13-26-22(17)19-8-5-9-20-23-24(29-14-4-3-10-21(29)27-23)25(31-30(19)20)18-11-15-28(2)16-12-18/h3-4,6-7,10,13-14,18-20,25H,5,8-9,11-12,15-16H2,1-2H3/t19-,20+,25+/m0/s1
InChIKeyYTVPPFLXRJAVSJ-WZOHSFFVSA-N
XLogP4.63
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene?
The IUPAC name of (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene (CID 155373921) is (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene.
What is the SMILES notation for (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene?
The canonical SMILES for (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene is Cc1cccnc1[C@@H]1CCC[C@@H]2c3nc4ccccn4c3[C@@H](C3CCN(C)CC3)ON21.
What is the InChIKey of (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene?
The InChIKey is YTVPPFLXRJAVSJ-WZOHSFFVSA-N. The full InChI is InChI=1S/C25H31N5O/c1-17-7-6-13-26-22(17)19-8-5-9-20-23-24(29-14-4-3-10-21(29)27-23)25(31-30(19)20)18-11-15-28(2)16-12-18/h3-4,6-7,10,13-14,18-20,25H,5,8-9,11-12,15-16H2,1-2H3/t19-,20+,25+/m0/s1.
What are the key properties of (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene?
(2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene has a molecular weight of 417.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,9R)-9-(1-methylpiperidin-4-yl)-6-(3-methyl-2-pyridinyl)-8-oxa-7,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),12,14,16-tetraene is sourced from PubChem (CID 155373921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).