(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C21H33N5O3 — CID 26407076

IUPAC(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
InChIInChI=1S/C21H33N5O3/c1-16-14-17(2)26(23-16)13-4-9-22-21(29)18-7-8-20(28)25(15-18)12-5-11-24-10-3-6-19(24)27/h14,18H,3-13,15H2,1-2H3,(H,22,29)/t18-/m0/s1
InChIKeyRIOSSZRUTZJSEL-SFHVURJKSA-N
MW403.53 g/mol
LogP1.26
Rot. Bonds9

About (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 26407076) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID26407076
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
InChIInChI=1S/C21H33N5O3/c1-16-14-17(2)26(23-16)13-4-9-22-21(29)18-7-8-20(28)25(15-18)12-5-11-24-10-3-6-19(24)27/h14,18H,3-13,15H2,1-2H3,(H,22,29)/t18-/m0/s1
InChIKeyRIOSSZRUTZJSEL-SFHVURJKSA-N
XLogP1.26
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.26
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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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 24817059
(3R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42241137
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42593598
(3R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 28882866
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 45224796
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
(3R)-N-[2-(4-chlorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 95221049
(3S)-N-[(5-methylfuran-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 97113305
(3R)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25395775
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25395779
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 26407076) is (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is Cc1cc(C)n(CCCNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1.
What is the InChIKey of (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is RIOSSZRUTZJSEL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-16-14-17(2)26(23-16)13-4-9-22-21(29)18-7-8-20(28)25(15-18)12-5-11-24-10-3-6-19(24)27/h14,18H,3-13,15H2,1-2H3,(H,22,29)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 26407076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).