10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline

C27H26N2O — CID 172522697

IUPAC10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3c4cccc(-c5cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])cn5)c4oc23)n1
InChIInChI=1S/C27H26N2O/c1-16-15-28-24(13-18(16)14-27(3,4)5)21-8-6-7-19-20-11-12-23-22(10-9-17(2)29-23)26(20)30-25(19)21/h6-13,15H,14H2,1-5H3/i1D3,2D3,14D2
InChIKeyIBHPHRUOMWMMRJ-JNEQGGORSA-N
MW402.57 g/mol
LogP7.40
Rot. Bonds4

About 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline

10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline (PubChem CID 172522697) has the molecular formula C27H26N2O and a molecular weight of 402.57 g/mol. Its IUPAC name is 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline.

Molecular Properties

Compound Name10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
PubChem CID172522697
Molecular FormulaC27H26N2O
Molecular Weight402.57 g/mol
Exact Mass402.25
IUPAC Name10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3c4cccc(-c5cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])cn5)c4oc23)n1
InChIInChI=1S/C27H26N2O/c1-16-15-28-24(13-18(16)14-27(3,4)5)21-8-6-7-19-20-11-12-23-22(10-9-17(2)29-23)26(20)30-25(19)21/h6-13,15H,14H2,1-5H3/i1D3,2D3,14D2
InChIKeyIBHPHRUOMWMMRJ-JNEQGGORSA-N
XLogP7.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 176583946
6-tert-butyl-18-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
CID 177270792
8-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 166503140
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline?
The IUPAC name of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline (CID 172522697) is 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline.
What is the SMILES notation for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline?
The canonical SMILES for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline is [2H]C([2H])([2H])c1ccc2c(ccc3c4cccc(-c5cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])cn5)c4oc23)n1.
What is the InChIKey of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline?
The InChIKey is IBHPHRUOMWMMRJ-JNEQGGORSA-N. The full InChI is InChI=1S/C27H26N2O/c1-16-15-28-24(13-18(16)14-27(3,4)5)21-8-6-7-19-20-11-12-23-22(10-9-17(2)29-23)26(20)30-25(19)21/h6-13,15H,14H2,1-5H3/i1D3,2D3,14D2.
What are the key properties of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline?
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline has a molecular weight of 402.57 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline is sourced from PubChem (CID 172522697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).