3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole

C27H25N7O2 — CID 11397453

IUPAC3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
SMILESCc1cccc(COc2nn3c(-c4nc(Cc5ccccc5)no4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C27H25N7O2/c1-16-6-5-9-20(28-16)15-35-26-23-19-12-10-18(11-13-19)22(23)24-30-31-25(34(24)32-26)27-29-21(33-36-27)14-17-7-3-2-4-8-17/h2-9,18-19H,10-15H2,1H3
InChIKeyZXLDPQWCHWCCKI-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.80
Rot. Bonds6

About 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole

3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole (PubChem CID 11397453) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
PubChem CID11397453
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
SMILESCc1cccc(COc2nn3c(-c4nc(Cc5ccccc5)no4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C27H25N7O2/c1-16-6-5-9-20(28-16)15-35-26-23-19-12-10-18(11-13-19)22(23)24-30-31-25(34(24)32-26)27-29-21(33-36-27)14-17-7-3-2-4-8-17/h2-9,18-19H,10-15H2,1H3
InChIKeyZXLDPQWCHWCCKI-UHFFFAOYSA-N
XLogP4.80
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-methyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
CID 11475165
9-[3-(6-methyl-2-pyridinyl)propoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11235631
3-methyl-5-[9-(pyridin-3-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
CID 11429190
3-benzyl-5-(5-methylpyrazin-2-yl)-1,2,4-oxadiazole
CID 71932017
9-[(3-methyl-2-pyridinyl)methoxy]-6-pyrazin-2-yl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 18413918
3-cyclopropyl-N-methyl-2-[(6-methyl-2-pyridinyl)methoxy]aniline
CID 144837872
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-benzyl-5-[6-[3-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 45207093
3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 167801523
N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine
CID 162173813
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
3-(4-methoxyphenyl)-6-phenylmethoxy-[1,2,4]triazolo[3,4-a]phthalazine
CID 11372475

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole (CID 11397453) is 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole is Cc1cccc(COc2nn3c(-c4nc(Cc5ccccc5)no4)nnc3c3c2C2CCC3CC2)n1.
What is the InChIKey of 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The InChIKey is ZXLDPQWCHWCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-16-6-5-9-20(28-16)15-35-26-23-19-12-10-18(11-13-19)22(23)24-30-31-25(34(24)32-26)27-29-21(33-36-27)14-17-7-3-2-4-8-17/h2-9,18-19H,10-15H2,1H3.
What are the key properties of 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole has a molecular weight of 479.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[9-[(6-methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 11397453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).