N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

C26H27ClN8O3 — CID 68563267

IUPACN-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC4(CC3)NC(=O)N(Cc3ccc(Cl)cc3)C4=O)n2)c1C
InChIInChI=1S/C26H27ClN8O3/c1-16-20(30-17(2)36)4-3-5-21(16)31-23-28-15-29-24(32-23)34-12-10-26(11-13-34)22(37)35(25(38)33-26)14-18-6-8-19(27)9-7-18/h3-9,15H,10-14H2,1-2H3,(H,30,36)(H,33,38)(H,28,29,31,32)
InChIKeyJUQPLFFNSCXSGZ-UHFFFAOYSA-N
MW535.01 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 68563267) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID68563267
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC NameN-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC4(CC3)NC(=O)N(Cc3ccc(Cl)cc3)C4=O)n2)c1C
InChIInChI=1S/C26H27ClN8O3/c1-16-20(30-17(2)36)4-3-5-21(16)31-23-28-15-29-24(32-23)34-12-10-26(11-13-34)22(37)35(25(38)33-26)14-18-6-8-19(27)9-7-18/h3-9,15H,10-14H2,1-2H3,(H,30,36)(H,33,38)(H,28,29,31,32)
InChIKeyJUQPLFFNSCXSGZ-UHFFFAOYSA-N
XLogP3.63
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 68563267) is N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC4(CC3)NC(=O)N(Cc3ccc(Cl)cc3)C4=O)n2)c1C.
What is the InChIKey of N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is JUQPLFFNSCXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-16-20(30-17(2)36)4-3-5-21(16)31-23-28-15-29-24(32-23)34-12-10-26(11-13-34)22(37)35(25(38)33-26)14-18-6-8-19(27)9-7-18/h3-9,15H,10-14H2,1-2H3,(H,30,36)(H,33,38)(H,28,29,31,32).
What are the key properties of N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 535.01 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 68563267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).