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

C30H37ClN6O3 — CID 69210343

IUPACN-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1.Cl
InChIInChI=1S/C30H36N6O3.ClH/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);1H/t26-;/m0./s1
InChIKeyUJDNPELMVRXKAO-SNYZSRNZSA-N
MW565.12 g/mol
LogP4.08
Rot. Bonds9

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

N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride (PubChem CID 69210343) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride
PubChem CID69210343
Molecular FormulaC30H37ClN6O3
Molecular Weight565.12 g/mol
Exact Mass564.26
IUPAC NameN-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1.Cl
InChIInChI=1S/C30H36N6O3.ClH/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);1H/t26-;/m0./s1
InChIKeyUJDNPELMVRXKAO-SNYZSRNZSA-N
XLogP4.08
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 54.08
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-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride (CID 69210343) is N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride is CC(C)C(=O)N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(-n3cccn3)cc1)C2=O)c1ccccc1.Cl.
What is the InChIKey of N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride?
The InChIKey is UJDNPELMVRXKAO-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H36N6O3.ClH/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);1H/t26-;/m0./s1.
What are the key properties of N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride?
N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride has a molecular weight of 565.12 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2,4-dioxo-3-[(4-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 69210343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).