9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C23H21N3O — CID 162777250

IUPAC9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[2H]C([2H])([2H])c1cc2oc3ccc(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ncc(n1)c2c34
InChIInChI=1S/C23H21N3O/c1-13-9-19-20-17(26-13)12-25-22-15(5-6-18(27-19)21(20)22)16-10-14(7-8-24-16)11-23(2,3)4/h5-10,12H,11H2,1-4H3/i1D3,11D2
InChIKeyHUTUNDPHMKCXOV-JIZANVDTSA-N
MW360.47 g/mol
LogP5.93
Rot. Bonds3

About 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 162777250) has the molecular formula C23H21N3O and a molecular weight of 360.47 g/mol. Its IUPAC name is 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID162777250
Molecular FormulaC23H21N3O
Molecular Weight360.47 g/mol
Exact Mass360.20
IUPAC Name9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[2H]C([2H])([2H])c1cc2oc3ccc(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ncc(n1)c2c34
InChIInChI=1S/C23H21N3O/c1-13-9-19-20-17(26-13)12-25-22-15(5-6-18(27-19)21(20)22)16-10-14(7-8-24-16)11-23(2,3)4/h5-10,12H,11H2,1-4H3/i1D3,11D2
InChIKeyHUTUNDPHMKCXOV-JIZANVDTSA-N
XLogP5.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene
CID 162777079
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene
CID 162777386
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-naphtho[2,1-b][1]benzofuran-10-ylpyridine
CID 162707526
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9-phenyldibenzofuran-3-yl)pyridine
CID 166573930
CID 163858726
CID 163858726
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
CID 168829154
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
CID 162777281
CID 162777281
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 162777250) is 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [2H]C([2H])([2H])c1cc2oc3ccc(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ncc(n1)c2c34.
What is the InChIKey of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is HUTUNDPHMKCXOV-JIZANVDTSA-N. The full InChI is InChI=1S/C23H21N3O/c1-13-9-19-20-17(26-13)12-25-22-15(5-6-18(27-19)21(20)22)16-10-14(7-8-24-16)11-23(2,3)4/h5-10,12H,11H2,1-4H3/i1D3,11D2.
What are the key properties of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 360.47 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-15-oxa-4,7-diazatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 162777250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).