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

C21H29ClN4O2 — CID 9171247

IUPAC(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(Cc3cccc(Cl)c3)CC1)C2=O
InChIInChI=1S/C21H29ClN4O2/c1-16-5-2-3-8-21(16)19(27)26(20(28)23-21)15-25-11-9-24(10-12-25)14-17-6-4-7-18(22)13-17/h4,6-7,13,16H,2-3,5,8-12,14-15H2,1H3,(H,23,28)/t16-,21-/m0/s1
InChIKeyVUSAXFWGLNMJCC-KKSFZXQISA-N
MW404.94 g/mol
LogP2.92
Rot. Bonds4

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

(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9171247) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9171247
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(Cc3cccc(Cl)c3)CC1)C2=O
InChIInChI=1S/C21H29ClN4O2/c1-16-5-2-3-8-21(16)19(27)26(20(28)23-21)15-25-11-9-24(10-12-25)14-17-6-4-7-18(22)13-17/h4,6-7,13,16H,2-3,5,8-12,14-15H2,1H3,(H,23,28)/t16-,21-/m0/s1
InChIKeyVUSAXFWGLNMJCC-KKSFZXQISA-N
XLogP2.92
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9171247) is (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(Cc3cccc(Cl)c3)CC1)C2=O.
What is the InChIKey of (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is VUSAXFWGLNMJCC-KKSFZXQISA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-16-5-2-3-8-21(16)19(27)26(20(28)23-21)15-25-11-9-24(10-12-25)14-17-6-4-7-18(22)13-17/h4,6-7,13,16H,2-3,5,8-12,14-15H2,1H3,(H,23,28)/t16-,21-/m0/s1.
What are the key properties of (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 404.94 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9171247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).