[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H28N2O3 — CID 42789584

IUPAC[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(Cn2c(C)cc(C)c2C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H28N2O3/c1-16-4-6-19(7-5-16)15-24-18(3)14-17(2)20(24)21(25)23-10-8-22(9-11-23)26-12-13-27-22/h4-7,14H,8-13,15H2,1-3H3
InChIKeyQRWRWXYXWWZWHC-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.44
Rot. Bonds3

About [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 42789584) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID42789584
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(Cn2c(C)cc(C)c2C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H28N2O3/c1-16-4-6-19(7-5-16)15-24-18(3)14-17(2)20(24)21(25)23-10-8-22(9-11-23)26-12-13-27-22/h4-7,14H,8-13,15H2,1-3H3
InChIKeyQRWRWXYXWWZWHC-UHFFFAOYSA-N
XLogP3.44
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-[(4-methylphenyl)methyl]quinolin-2-one
CID 156601447
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327801
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 109105272
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109085941
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 126469525
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
CID 42748396
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 42789584) is [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1ccc(Cn2c(C)cc(C)c2C(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is QRWRWXYXWWZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-4-6-19(7-5-16)15-24-18(3)14-17(2)20(24)21(25)23-10-8-22(9-11-23)26-12-13-27-22/h4-7,14H,8-13,15H2,1-3H3.
What are the key properties of [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 42789584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).