N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

C28H35N5O3 — CID 41083816

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O
InChIInChI=1S/C28H35N5O3/c1-21-7-5-6-14-28(21)26(35)33(27(36)30-28)20-25(34)29-23-10-12-24(13-11-23)32-17-15-31(16-18-32)19-22-8-3-2-4-9-22/h2-4,8-13,21H,5-7,14-20H2,1H3,(H,29,34)(H,30,36)/t21-,28+/m0/s1
InChIKeyIJJHGQUBOSCSLP-RBTNQOKQSA-N
MW489.62 g/mol
LogP3.45
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 41083816) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
PubChem CID41083816
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O
InChIInChI=1S/C28H35N5O3/c1-21-7-5-6-14-28(21)26(35)33(27(36)30-28)20-25(34)29-23-10-12-24(13-11-23)32-17-15-31(16-18-32)19-22-8-3-2-4-9-22/h2-4,8-13,21H,5-7,14-20H2,1H3,(H,29,34)(H,30,36)/t21-,28+/m0/s1
InChIKeyIJJHGQUBOSCSLP-RBTNQOKQSA-N
XLogP3.45
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide with MolForge

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Related Compounds

2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-methylphenyl)acetamide
CID 2703485
N-(4-iodophenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 5103394
N-(4-acetylphenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585170
N-(4-acetylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585168
N-(4-butylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181712
N-(4-butylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181711
N-(4-imidazol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55531103
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 7639907
N-(4-cyclopentylsulfanylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55599346
N-(benzylcarbamoyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703371
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-nitrophenyl)acetamide
CID 40841015

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide (CID 41083816) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is IJJHGQUBOSCSLP-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-21-7-5-6-14-28(21)26(35)33(27(36)30-28)20-25(34)29-23-10-12-24(13-11-23)32-17-15-31(16-18-32)19-22-8-3-2-4-9-22/h2-4,8-13,21H,5-7,14-20H2,1H3,(H,29,34)(H,30,36)/t21-,28+/m0/s1.
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 41083816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).