6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C41H38N4O3 — CID 157343278

IUPAC6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCC(C)Oc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4ccccc4)c3)cc3c2N1CC3
InChIInChI=1S/C22H18N2O.C19H20N2O2/c25-21-7-6-16-10-18(11-17-8-9-24(21)22(16)17)20-12-19(13-23-14-20)15-4-2-1-3-5-15;1-12(2)23-17-9-16(10-20-11-17)15-7-13-3-4-18(22)21-6-5-14(8-15)19(13)21/h1-5,10-14H,6-9H2;7-12H,3-6H2,1-2H3
InChIKeyBGQQFCCLMOTRKG-UHFFFAOYSA-N
MW634.78 g/mol
LogP7.62
Rot. Bonds5

About 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 157343278) has the molecular formula C41H38N4O3 and a molecular weight of 634.78 g/mol. Its IUPAC name is 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID157343278
Molecular FormulaC41H38N4O3
Molecular Weight634.78 g/mol
Exact Mass634.29
IUPAC Name6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCC(C)Oc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4ccccc4)c3)cc3c2N1CC3
InChIInChI=1S/C22H18N2O.C19H20N2O2/c25-21-7-6-16-10-18(11-17-8-9-24(21)22(16)17)20-12-19(13-23-14-20)15-4-2-1-3-5-15;1-12(2)23-17-9-16(10-20-11-17)15-7-13-3-4-18(22)21-6-5-14(8-15)19(13)21/h1-5,10-14H,6-9H2;7-12H,3-6H2,1-2H3
InChIKeyBGQQFCCLMOTRKG-UHFFFAOYSA-N
XLogP7.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

6-(5-methoxypyridin-3-yl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25180503
6-(5-Methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479390
7-(5-Methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 44479392
6-(5-Ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479643
6-(5-Propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479883
6-[5-(4-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480128
6-[5-(3-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480129
6-[5-(2-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480134
(1R,2R,5E,9R,17S)-5-[[1-[(4-phenylmethoxyphenyl)methyl]indol-5-yl]methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 145987641
(1R,2R,5E,9R,17S)-5-[[5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 145990066
8-[5-(2-Fluoroethoxy)-3-pyridinyl]-1,2,5,6-tetrahydro-4h-pyrrolo[3,2,1-ij]quinolin-4-one
CID 90254527
9-[5-(2-Fluoroethoxy)-3-pyridinyl]-2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-5-one
CID 90254692

Frequently Asked Questions

What is the IUPAC name of 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 157343278) is 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CC(C)Oc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4ccccc4)c3)cc3c2N1CC3.
What is the InChIKey of 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is BGQQFCCLMOTRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.C19H20N2O2/c25-21-7-6-16-10-18(11-17-8-9-24(21)22(16)17)20-12-19(13-23-14-20)15-4-2-1-3-5-15;1-12(2)23-17-9-16(10-20-11-17)15-7-13-3-4-18(22)21-6-5-14(8-15)19(13)21/h1-5,10-14H,6-9H2;7-12H,3-6H2,1-2H3.
What are the key properties of 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 634.78 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-phenyl-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(5-propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 157343278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).