4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one

C23H25N7O4 — CID 171513686

IUPAC4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
SMILESO=C(c1ncccc1O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1
InChIInChI=1S/C23H25N7O4/c31-17-4-1-7-24-18(17)21(32)28-11-9-27(10-12-28)19-16-3-2-8-29(16)23-25-20(26-30(23)22(19)33)15-5-13-34-14-6-15/h1,4-5,7,31H,2-3,6,8-14H2
InChIKeyUOUHDHBSCIVEAA-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.70
Rot. Bonds3

About 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one

4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one (PubChem CID 171513686) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
PubChem CID171513686
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
SMILESO=C(c1ncccc1O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1
InChIInChI=1S/C23H25N7O4/c31-17-4-1-7-24-18(17)21(32)28-11-9-27(10-12-28)19-16-3-2-8-29(16)23-25-20(26-30(23)22(19)33)15-5-13-34-14-6-15/h1,4-5,7,31H,2-3,6,8-14H2
InChIKeyUOUHDHBSCIVEAA-UHFFFAOYSA-N
XLogP0.70
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one with MolForge

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Related Compounds

4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;N-[2-methyl-4-(trifluoromethyl)phenyl]formamide
CID 171513809
(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513581
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166140773
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[5-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140727
N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one;ethane
CID 171513578
N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
CID 171513658
(12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513677
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,3'-pyrrolidine]-4-yl]acetamide
CID 176830054
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[4-[3-[(1-oxothietan-1-ylidene)amino]pyridine-2-carbonyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929399
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513610
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162101
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[2-(methylsulfanylamino)benzoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
CID 176929300

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?
The IUPAC name of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one (CID 171513686) is 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?
The canonical SMILES for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one is O=C(c1ncccc1O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?
The InChIKey is UOUHDHBSCIVEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-17-4-1-7-24-18(17)21(32)28-11-9-27(10-12-28)19-16-3-2-8-29(16)23-25-20(26-30(23)22(19)33)15-5-13-34-14-6-15/h1,4-5,7,31H,2-3,6,8-14H2.
What are the key properties of 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?
4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one has a molecular weight of 463.50 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one is sourced from PubChem (CID 171513686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).