[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone

C22H29N3O — CID 97449593

IUPAC[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccn2C)C3)cc1
InChIInChI=1S/C22H29N3O/c1-18-5-7-19(8-6-18)16-24-13-9-22(10-14-24)11-15-25(17-22)21(26)20-4-3-12-23(20)2/h3-8,12H,9-11,13-17H2,1-2H3
InChIKeyDSRWFSJYIQEITQ-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.46
Rot. Bonds3

About [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone

[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97449593) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97449593
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccn2C)C3)cc1
InChIInChI=1S/C22H29N3O/c1-18-5-7-19(8-6-18)16-24-13-9-22(10-14-24)11-15-25(17-22)21(26)20-4-3-12-23(20)2/h3-8,12H,9-11,13-17H2,1-2H3
InChIKeyDSRWFSJYIQEITQ-UHFFFAOYSA-N
XLogP3.46
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124990157
[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126818993
(5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373854
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylpyrrol-2-yl)methanone
CID 134070386
(1-methylpyrrol-2-yl)-[(5S)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235211
cyclopropyl-[2-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450466
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
(1-methylpyrrol-2-yl)-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3234689
2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde
CID 144923259
(1-methylpyrrol-2-yl)-[4-[(6-propoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185274

Frequently Asked Questions

What is the IUPAC name of [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone (CID 97449593) is [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone is Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccn2C)C3)cc1.
What is the InChIKey of [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is DSRWFSJYIQEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-18-5-7-19(8-6-18)16-24-13-9-22(10-14-24)11-15-25(17-22)21(26)20-4-3-12-23(20)2/h3-8,12H,9-11,13-17H2,1-2H3.
What are the key properties of [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone?
[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 351.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97449593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).