6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H26N6O3 — CID 136929598

IUPAC6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4nnc(-c5ccccc5)o4)CC3)nn2c1
InChIInChI=1S/C24H26N6O3/c1-16-14-19-22(32)25-20(28-30(19)15-16)8-5-9-21(31)29-12-10-18(11-13-29)24-27-26-23(33-24)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,25,28,32)
InChIKeyOWAIGXWBGJPVRI-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.11
Rot. Bonds6

About 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136929598) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136929598
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4nnc(-c5ccccc5)o4)CC3)nn2c1
InChIInChI=1S/C24H26N6O3/c1-16-14-19-22(32)25-20(28-30(19)15-16)8-5-9-21(31)29-12-10-18(11-13-29)24-27-26-23(33-24)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,25,28,32)
InChIKeyOWAIGXWBGJPVRI-UHFFFAOYSA-N
XLogP3.11
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136930802
2-[4-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628963
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930804
2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929601
2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930831
2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954094
1-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963272
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
2-[4-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90543234
1-[4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 159726527
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
4-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 90539912

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136929598) is 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4nnc(-c5ccccc5)o4)CC3)nn2c1.
What is the InChIKey of 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OWAIGXWBGJPVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16-14-19-22(32)25-20(28-30(19)15-16)8-5-9-21(31)29-12-10-18(11-13-29)24-27-26-23(33-24)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,25,28,32).
What are the key properties of 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 446.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136929598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).