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

C21H33N5O3 — CID 42593598

IUPAC(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(CCN(C)C(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
InChIInChI=1S/C21H33N5O3/c1-16-14-17(2)26(22-16)13-12-23(3)21(29)18-7-8-20(28)25(15-18)11-5-10-24-9-4-6-19(24)27/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyBFADJBSFGFOCAG-SFHVURJKSA-N
MW403.53 g/mol
LogP1.21
Rot. Bonds8

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

(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 42593598) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID42593598
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(CCN(C)C(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
InChIInChI=1S/C21H33N5O3/c1-16-14-17(2)26(22-16)13-12-23(3)21(29)18-7-8-20(28)25(15-18)11-5-10-24-9-4-6-19(24)27/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyBFADJBSFGFOCAG-SFHVURJKSA-N
XLogP1.21
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10030012, Example 79
CID 78318386
2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide
CID 16192290
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817053
1-(cyclohexylmethyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24817602
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-propylpyrrolidine-3-carboxamide
CID 49786572
1-(4-Acetylpiperazin-1-yl)-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 53623706
6-[3-(3,5-Dimethylpyrazol-1-yl)piperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 56779796
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56909783
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72841184
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide
CID 72875294
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72887240
5,6-Dimethyl-N6-(3-methylbutyl)-4-oxo-N2-[3-(pyrrolidin-1-YL)propyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2,6-dicarboxamide
CID 46278861

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is Cc1cc(C)n(CCN(C)C(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1.
What is the InChIKey of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is BFADJBSFGFOCAG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-16-14-17(2)26(22-16)13-12-23(3)21(29)18-7-8-20(28)25(15-18)11-5-10-24-9-4-6-19(24)27/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 42593598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).