(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

C22H30N4O2 — CID 146071003

IUPAC(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(c3nc(C(C)C)n[nH]3)C3(CCCC3)C2)c(C)c1
InChIInChI=1S/C22H30N4O2/c1-14(2)19-23-20(25-24-19)18-12-26(13-22(18)9-5-6-10-22)21(27)17-8-7-16(28-4)11-15(17)3/h7-8,11,14,18H,5-6,9-10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyWHAWMTWELBHCNJ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.05
Rot. Bonds4

About (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (PubChem CID 146071003) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
PubChem CID146071003
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(c3nc(C(C)C)n[nH]3)C3(CCCC3)C2)c(C)c1
InChIInChI=1S/C22H30N4O2/c1-14(2)19-23-20(25-24-19)18-12-26(13-22(18)9-5-6-10-22)21(27)17-8-7-16(28-4)11-15(17)3/h7-8,11,14,18H,5-6,9-10,12-13H2,1-4H3,(H,23,24,25)
InChIKeyWHAWMTWELBHCNJ-UHFFFAOYSA-N
XLogP4.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone with MolForge

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Related Compounds

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(3-methoxyphenyl)ethanone
CID 146070323
(2,6-dimethoxy-3-pyridinyl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052077
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
(4-methoxy-2-methylphenyl)-[7-methyl-5-(5-methyl-1,3-oxazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 146068115
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 118471641
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891877
(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
CID 146070521
(4-methoxy-2-methylphenyl)-[(5S)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 95218279
(5S,9S)-7-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 125144744
(2,5-dimethylthiophen-3-yl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 71928746

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (CID 146071003) is (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is COc1ccc(C(=O)N2CC(c3nc(C(C)C)n[nH]3)C3(CCCC3)C2)c(C)c1.
What is the InChIKey of (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is WHAWMTWELBHCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14(2)19-23-20(25-24-19)18-12-26(13-22(18)9-5-6-10-22)21(27)17-8-7-16(28-4)11-15(17)3/h7-8,11,14,18H,5-6,9-10,12-13H2,1-4H3,(H,23,24,25).
What are the key properties of (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
(4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylphenyl)-[4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 146071003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).