N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

C23H32N4O3 — CID 24790433

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCCCn3nc(C)cc3C)CCC2=O)cc1
InChIInChI=1S/C23H32N4O3/c1-17-15-18(2)27(25-17)13-4-12-24-23(29)20-7-10-22(28)26(16-20)14-11-19-5-8-21(30-3)9-6-19/h5-6,8-9,15,20H,4,7,10-14,16H2,1-3H3,(H,24,29)
InChIKeyVDHGRBYGTXIWTD-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.50
Rot. Bonds9

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24790433) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
PubChem CID24790433
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCCCn3nc(C)cc3C)CCC2=O)cc1
InChIInChI=1S/C23H32N4O3/c1-17-15-18(2)27(25-17)13-4-12-24-23(29)20-7-10-22(28)26(16-20)14-11-19-5-8-21(30-3)9-6-19/h5-6,8-9,15,20H,4,7,10-14,16H2,1-3H3,(H,24,29)
InChIKeyVDHGRBYGTXIWTD-UHFFFAOYSA-N
XLogP2.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide (CID 24790433) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NCCCn3nc(C)cc3C)CCC2=O)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is VDHGRBYGTXIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17-15-18(2)27(25-17)13-4-12-24-23(29)20-7-10-22(28)26(16-20)14-11-19-5-8-21(30-3)9-6-19/h5-6,8-9,15,20H,4,7,10-14,16H2,1-3H3,(H,24,29).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24790433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).