2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride

C18H26ClN5 — CID 120907058

IUPAC2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCc1cc(CN2CCC3(CCNCC3)C2)ccc1-n1cncn1.Cl
InChIInChI=1S/C18H25N5.ClH/c1-15-10-16(2-3-17(15)23-14-20-13-21-23)11-22-9-6-18(12-22)4-7-19-8-5-18;/h2-3,10,13-14,19H,4-9,11-12H2,1H3;1H
InChIKeyPKXXBQHPUYVMNI-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.57
Rot. Bonds3

About 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride

2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride (PubChem CID 120907058) has the molecular formula C18H26ClN5 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride.

Molecular Properties

Compound Name2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
PubChem CID120907058
Molecular FormulaC18H26ClN5
Molecular Weight347.89 g/mol
Exact Mass347.19
IUPAC Name2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCc1cc(CN2CCC3(CCNCC3)C2)ccc1-n1cncn1.Cl
InChIInChI=1S/C18H25N5.ClH/c1-15-10-16(2-3-17(15)23-14-20-13-21-23)11-22-9-6-18(12-22)4-7-19-8-5-18;/h2-3,10,13-14,19H,4-9,11-12H2,1H3;1H
InChIKeyPKXXBQHPUYVMNI-UHFFFAOYSA-N
XLogP2.57
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride with MolForge

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Related Compounds

9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 75500687
2-[(4-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907093
2-[(3,4-dibromophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906816
2-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906518
6-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 120907004
1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910449
4-methyl-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-amine
CID 120909410
2-[(3-fluoro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908775
2-[(4-propan-2-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154891864
6-(methoxymethyl)-2,2-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine
CID 154738911
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 139021076
2-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906680

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The IUPAC name of 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride (CID 120907058) is 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride.
What is the SMILES notation for 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The canonical SMILES for 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride is Cc1cc(CN2CCC3(CCNCC3)C2)ccc1-n1cncn1.Cl.
What is the InChIKey of 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The InChIKey is PKXXBQHPUYVMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.ClH/c1-15-10-16(2-3-17(15)23-14-20-13-21-23)11-22-9-6-18(12-22)4-7-19-8-5-18;/h2-3,10,13-14,19H,4-9,11-12H2,1H3;1H.
What are the key properties of 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride has a molecular weight of 347.89 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride is sourced from PubChem (CID 120907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).