[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone

C22H30N4O2 — CID 138807026

IUPAC[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCN(C)C4(CCOCC4)C3)c2)n1
InChIInChI=1S/C22H30N4O2/c1-17-13-18(2)26(23-17)15-19-5-4-6-20(14-19)21(27)25-10-9-24(3)22(16-25)7-11-28-12-8-22/h4-6,13-14H,7-12,15-16H2,1-3H3
InChIKeyNVEWSSXUAXRXJV-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.49
Rot. Bonds3

About [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone (PubChem CID 138807026) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone
PubChem CID138807026
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCN(C)C4(CCOCC4)C3)c2)n1
InChIInChI=1S/C22H30N4O2/c1-17-13-18(2)26(23-17)15-19-5-4-6-20(14-19)21(27)25-10-9-24(3)22(16-25)7-11-28-12-8-22/h4-6,13-14H,7-12,15-16H2,1-3H3
InChIKeyNVEWSSXUAXRXJV-UHFFFAOYSA-N
XLogP2.49
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
CID 95891521
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333727
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
8-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70753586
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 47084944
2-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]acetamide
CID 131961725
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118440
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone (CID 138807026) is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone is Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(C)C4(CCOCC4)C3)c2)n1.
What is the InChIKey of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is NVEWSSXUAXRXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-13-18(2)26(23-17)15-19-5-4-6-20(14-19)21(27)25-10-9-24(3)22(16-25)7-11-28-12-8-22/h4-6,13-14H,7-12,15-16H2,1-3H3.
What are the key properties of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone?
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 138807026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).