12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

C34H34N2O — CID 168816477

IUPAC12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILES[2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3ccc(C([2H])([2H])C(C)(C)C)cc3ccc12
InChIInChI=1S/C34H34N2O/c1-20-35-30(24-17-22-10-8-9-11-25(22)28(18-24)34(5,6)7)29-27-15-13-23-16-21(19-33(2,3)4)12-14-26(23)31(27)37-32(29)36-20/h8-18H,19H2,1-7H3/i1D3,19D2
InChIKeyAATKSYZMFQKGSG-DWMGOYLTSA-N
MW491.69 g/mol
LogP9.54
Rot. Bonds3

About 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (PubChem CID 168816477) has the molecular formula C34H34N2O and a molecular weight of 491.69 g/mol. Its IUPAC name is 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

Molecular Properties

Compound Name12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
PubChem CID168816477
Molecular FormulaC34H34N2O
Molecular Weight491.69 g/mol
Exact Mass491.30
IUPAC Name12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILES[2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3ccc(C([2H])([2H])C(C)(C)C)cc3ccc12
InChIInChI=1S/C34H34N2O/c1-20-35-30(24-17-22-10-8-9-11-25(22)28(18-24)34(5,6)7)29-27-15-13-23-16-21(19-33(2,3)4)12-14-26(23)31(27)37-32(29)36-20/h8-18H,19H2,1-7H3/i1D3,19D2
InChIKeyAATKSYZMFQKGSG-DWMGOYLTSA-N
XLogP9.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene with MolForge

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Related Compounds

12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816229
12-(4-tert-butylnaphthalen-2-yl)-14-methyl-5-propan-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168815916
8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene
CID 168815870
12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816142
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
CID 157443925
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
8-(4-tert-butylnaphthalen-2-yl)-4,11-dimethyl-3,12-dioxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 172520345
1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
CID 156667178
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-methyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816532
6-[4-tert-butyl-7-(2,2-dimethylpropyl)naphthalen-2-yl]-10-(2,2-dimethylpropyl)-1,3-dimethyl-[1]benzofuro[3,2-c]quinoline
CID 167354510
12-(4,5,7-trimethylnaphthalen-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816751

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (CID 168816477) is 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.
What is the SMILES notation for 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The canonical SMILES for 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is [2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3ccc(C([2H])([2H])C(C)(C)C)cc3ccc12.
What is the InChIKey of 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The InChIKey is AATKSYZMFQKGSG-DWMGOYLTSA-N. The full InChI is InChI=1S/C34H34N2O/c1-20-35-30(24-17-22-10-8-9-11-25(22)28(18-24)34(5,6)7)29-27-15-13-23-16-21(19-33(2,3)4)12-14-26(23)31(27)37-32(29)36-20/h8-18H,19H2,1-7H3/i1D3,19D2.
What are the key properties of 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene has a molecular weight of 491.69 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is sourced from PubChem (CID 168816477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).