1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione

C22H28N6O2 — CID 91919491

IUPAC1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione
SMILESCc1nn(C(=O)CCCC(=O)N2CCC(Cc3nncn3C)CC2)c2ccccc12
InChIInChI=1S/C22H28N6O2/c1-16-18-6-3-4-7-19(18)28(25-16)22(30)9-5-8-21(29)27-12-10-17(11-13-27)14-20-24-23-15-26(20)2/h3-4,6-7,15,17H,5,8-14H2,1-2H3
InChIKeyKFXWXUKULIFSFY-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.77
Rot. Bonds6

About 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione

1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione (PubChem CID 91919491) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione
PubChem CID91919491
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione
SMILESCc1nn(C(=O)CCCC(=O)N2CCC(Cc3nncn3C)CC2)c2ccccc12
InChIInChI=1S/C22H28N6O2/c1-16-18-6-3-4-7-19(18)28(25-16)22(30)9-5-8-21(29)27-12-10-17(11-13-27)14-20-24-23-15-26(20)2/h3-4,6-7,15,17H,5,8-14H2,1-2H3
InChIKeyKFXWXUKULIFSFY-UHFFFAOYSA-N
XLogP2.77
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione with MolForge

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Related Compounds

2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile
CID 50983314
(2,3-dimethoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 50957616
5-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 50953559
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
CID 20862035
1-[2-[1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70714073
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
CID 178119274
1-(4-benzylpiperidin-1-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874905
3-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-1-phenylpyrrolidin-2-one
CID 154868718
4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
2,5-dimethyl-3-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione (CID 91919491) is 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione is Cc1nn(C(=O)CCCC(=O)N2CCC(Cc3nncn3C)CC2)c2ccccc12.
What is the InChIKey of 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione?
The InChIKey is KFXWXUKULIFSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-18-6-3-4-7-19(18)28(25-16)22(30)9-5-8-21(29)27-12-10-17(11-13-27)14-20-24-23-15-26(20)2/h3-4,6-7,15,17H,5,8-14H2,1-2H3.
What are the key properties of 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione?
1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione has a molecular weight of 408.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 91919491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).