(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H32N4O2 — CID 9171595

IUPAC(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cccc(CN2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)c1
InChIInChI=1S/C22H32N4O2/c1-17-6-5-8-19(14-17)15-24-10-12-25(13-11-24)16-26-20(27)22(23-21(26)28)9-4-3-7-18(22)2/h5-6,8,14,18H,3-4,7,9-13,15-16H2,1-2H3,(H,23,28)/t18-,22+/m0/s1
InChIKeyBUTAXRDARJMERY-PGRDOPGGSA-N
MW384.52 g/mol
LogP2.57
Rot. Bonds4

About (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9171595) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9171595
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1cccc(CN2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)c1
InChIInChI=1S/C22H32N4O2/c1-17-6-5-8-19(14-17)15-24-10-12-25(13-11-24)16-26-20(27)22(23-21(26)28)9-4-3-7-18(22)2/h5-6,8,14,18H,3-4,7,9-13,15-16H2,1-2H3,(H,23,28)/t18-,22+/m0/s1
InChIKeyBUTAXRDARJMERY-PGRDOPGGSA-N
XLogP2.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171589
(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171247
(5R,6R)-6-methyl-3-[(3-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40898355
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46799345
(5S,6S)-6-methyl-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30614782
(5S,6R)-6-methyl-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172299
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
3-[(3-chlorophenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3330388
(5R,6R)-3-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9298092
(5S,6R)-3-[(2,5-dimethylphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181629
(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31317083

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9171595) is (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1cccc(CN2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)c1.
What is the InChIKey of (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BUTAXRDARJMERY-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17-6-5-8-19(14-17)15-24-10-12-25(13-11-24)16-26-20(27)22(23-21(26)28)9-4-3-7-18(22)2/h5-6,8,14,18H,3-4,7,9-13,15-16H2,1-2H3,(H,23,28)/t18-,22+/m0/s1.
What are the key properties of (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 384.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9171595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).