(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C25H31N3O3 — CID 7175059

IUPAC(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C)cc1C
InChIInChI=1S/C25H31N3O3/c1-15-9-10-20(12-16(15)2)28-18(4)13-21(19(28)5)22(29)14-27-23(30)25(26-24(27)31)11-7-6-8-17(25)3/h9-10,12-13,17H,6-8,11,14H2,1-5H3,(H,26,31)/t17-,25-/m1/s1
InChIKeyYRLFKIYLNNGMJV-CRICUBBOSA-N
MW421.54 g/mol
LogP4.39
Rot. Bonds4

About (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7175059) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7175059
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C)cc1C
InChIInChI=1S/C25H31N3O3/c1-15-9-10-20(12-16(15)2)28-18(4)13-21(19(28)5)22(29)14-27-23(30)25(26-24(27)31)11-7-6-8-17(25)3/h9-10,12-13,17H,6-8,11,14H2,1-5H3,(H,26,31)/t17-,25-/m1/s1
InChIKeyYRLFKIYLNNGMJV-CRICUBBOSA-N
XLogP4.39
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 93041248
(5S,6S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41068125
(5S,6R)-6-methyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2648865
(5S,6S)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265044
(5S,6S)-3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7024092
(5R,6R)-3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2110738
(5R,6S)-3-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31066001
(5S,6R)-3-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31066002
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3986972
(5S,6S)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181524
(5S,6R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680984
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7175059) is (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C)cc1C.
What is the InChIKey of (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is YRLFKIYLNNGMJV-CRICUBBOSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-15-9-10-20(12-16(15)2)28-18(4)13-21(19(28)5)22(29)14-27-23(30)25(26-24(27)31)11-7-6-8-17(25)3/h9-10,12-13,17H,6-8,11,14H2,1-5H3,(H,26,31)/t17-,25-/m1/s1.
What are the key properties of (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 421.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7175059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).