N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide

C30H36N6O3 — CID 72954885

IUPACN-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-22(2)27(37)32-26(24-7-4-3-5-8-24)13-18-34-19-14-30(15-20-34)28(38)35(29(39)33-30)21-23-9-11-25(12-10-23)36-17-6-16-31-36/h3-12,16-17,22,26H,13-15,18-21H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyUNJJDYJHTGVASQ-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.66
Rot. Bonds9

About N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide

N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide (PubChem CID 72954885) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
PubChem CID72954885
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-22(2)27(37)32-26(24-7-4-3-5-8-24)13-18-34-19-14-30(15-20-34)28(38)35(29(39)33-30)21-23-9-11-25(12-10-23)36-17-6-16-31-36/h3-12,16-17,22,26H,13-15,18-21H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyUNJJDYJHTGVASQ-UHFFFAOYSA-N
XLogP3.66
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide?
The IUPAC name of N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide (CID 72954885) is N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide is CC(C)C(=O)NC(CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1.
What is the InChIKey of N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide?
The InChIKey is UNJJDYJHTGVASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-22(2)27(37)32-26(24-7-4-3-5-8-24)13-18-34-19-14-30(15-20-34)28(38)35(29(39)33-30)21-23-9-11-25(12-10-23)36-17-6-16-31-36/h3-12,16-17,22,26H,13-15,18-21H2,1-2H3,(H,32,37)(H,33,39).
What are the key properties of N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide?
N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide has a molecular weight of 528.66 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide is sourced from PubChem (CID 72954885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).