19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene

C30H18N2O — CID 164803382

IUPAC19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5c6oc7ccccc7c6ccc5n3c24)nc1
InChIInChI=1S/C30H18N2O/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-6-4-7-22-28-26(32(25)29(20)22)14-11-21-19-5-2-3-8-27(19)33-30(21)28/h2-16H,1H3/i1D3
InChIKeyLMCKNVKPXJPJAT-FIBGUPNXSA-N
MW425.51 g/mol
LogP8.11
Rot. Bonds2

About 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene

19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene (PubChem CID 164803382) has the molecular formula C30H18N2O and a molecular weight of 425.51 g/mol. Its IUPAC name is 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene.

Molecular Properties

Compound Name19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
PubChem CID164803382
Molecular FormulaC30H18N2O
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5c6oc7ccccc7c6ccc5n3c24)nc1
InChIInChI=1S/C30H18N2O/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-6-4-7-22-28-26(32(25)29(20)22)14-11-21-19-5-2-3-8-27(19)33-30(21)28/h2-16H,1H3/i1D3
InChIKeyLMCKNVKPXJPJAT-FIBGUPNXSA-N
XLogP8.11
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene with MolForge

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Related Compounds

4-[5-(trideuteriomethyl)-2-pyridinyl]-23-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803327
24-tert-butyl-19-pyridin-2-yl-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 168771836
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
2-(3-dibenzofuran-2-yl-4-methylphenyl)-5-(trideuteriomethyl)pyridine
CID 157495373
5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 164528112
11-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 158805068
22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803098
19-(4-tert-butyl-2-pyridinyl)-10-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803201
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 161477580
9,31-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;10,32-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene;14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;15,37-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9,11,13,16,19,21,23(46),25,28(40),29,31,33,35,38,41,43-henicosaene;16,38-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 157361153
1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 122471130
26-methyl-4-[5-(trideuteriomethyl)-2-pyridinyl]-17-oxa-8-azahexacyclo[13.10.1.02,7.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaene
CID 168766340

Frequently Asked Questions

What is the IUPAC name of 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene?
The IUPAC name of 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene (CID 164803382) is 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene.
What is the SMILES notation for 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene?
The canonical SMILES for 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene is [2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5c6oc7ccccc7c6ccc5n3c24)nc1.
What is the InChIKey of 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene?
The InChIKey is LMCKNVKPXJPJAT-FIBGUPNXSA-N. The full InChI is InChI=1S/C30H18N2O/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-6-4-7-22-28-26(32(25)29(20)22)14-11-21-19-5-2-3-8-27(19)33-30(21)28/h2-16H,1H3/i1D3.
What are the key properties of 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene?
19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene has a molecular weight of 425.51 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene is sourced from PubChem (CID 164803382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).