(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H30N4O2 — CID 42318265

IUPAC(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)n(C)n1
InChIInChI=1S/C23H30N4O2/c1-17-15-20(26(2)25-17)22(29)27-13-10-23(11-14-27)16-19(23)21(28)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyTZRNEONTWFYFBC-LJQANCHMSA-N
MW394.52 g/mol
LogP2.72
Rot. Bonds6

About (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42318265) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42318265
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)n(C)n1
InChIInChI=1S/C23H30N4O2/c1-17-15-20(26(2)25-17)22(29)27-13-10-23(11-14-27)16-19(23)21(28)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyTZRNEONTWFYFBC-LJQANCHMSA-N
XLogP2.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[5-(methoxymethyl)furan-2-carbonyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42382729
N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45216913
(2R)-6-(9-methylcarbazole-3-carbonyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42166274
N-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropanamide
CID 55874101
(2R)-6-[4-(4-fluorophenyl)benzoyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26282918
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
6-(1-phenylcyclohexanecarbonyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45214381
(2R)-6-(3-phenoxypropanoyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42272774
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
(2R)-6-(4-pyrazol-1-ylbenzoyl)-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42480930
(2S)-6-(cyclohexanecarbonyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42541635
(2R)-N-(2-phenylethyl)-6-(2-phenylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26339474

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42318265) is (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)n(C)n1.
What is the InChIKey of (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is TZRNEONTWFYFBC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-15-20(26(2)25-17)22(29)27-13-10-23(11-14-27)16-19(23)21(28)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).