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

C30H18N2O — CID 164803327

IUPAC4-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C30H18N2O/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3/i1D3
InChIKeyOUQLNQVDJOHING-FIBGUPNXSA-N
MW425.51 g/mol
LogP8.11
Rot. Bonds2

About 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

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 (PubChem CID 164803327) has the molecular formula C30H18N2O and a molecular weight of 425.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164803327
Molecular FormulaC30H18N2O
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name4-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C30H18N2O/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3/i1D3
InChIKeyOUQLNQVDJOHING-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 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 with MolForge

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Related Compounds

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
4-(5-methyl-2-pyridinyl)-23-thia-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 164803222
22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803253
CID 164803154
CID 164803154
2-(3-dibenzofuran-2-yl-4-methylphenyl)-5-(trideuteriomethyl)pyridine
CID 157495373
5,20-di(dibenzofuran-1-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591217
3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
CID 159284825
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
4-pyridin-2-yl-23-thia-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 164803100
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
CID 159166828
28,28-dimethyl-16-oxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.021,29.022,27]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21(29),22,24,26,30-pentadecaene
CID 146376463
6,21-di(dibenzofuran-3-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 154591200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1.
What is the InChIKey of 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?
The InChIKey is OUQLNQVDJOHING-FIBGUPNXSA-N. The full InChI is InChI=1S/C30H18N2O/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29/h2-16H,1H3/i1D3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 164803327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).