1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione

C21H29N3O3 — CID 95092844

IUPAC1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
SMILESCC(C)N1CCN(Cc2ccc(C(=O)N3CCC[C@H](C)C3)cc2)C(=O)C1=O
InChIInChI=1S/C21H29N3O3/c1-15(2)24-12-11-23(20(26)21(24)27)14-17-6-8-18(9-7-17)19(25)22-10-4-5-16(3)13-22/h6-9,15-16H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyASUWVJRQBKISOL-INIZCTEOSA-N
MW371.48 g/mol
LogP2.14
Rot. Bonds4

About 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione

1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione (PubChem CID 95092844) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
PubChem CID95092844
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
SMILESCC(C)N1CCN(Cc2ccc(C(=O)N3CCC[C@H](C)C3)cc2)C(=O)C1=O
InChIInChI=1S/C21H29N3O3/c1-15(2)24-12-11-23(20(26)21(24)27)14-17-6-8-18(9-7-17)19(25)22-10-4-5-16(3)13-22/h6-9,15-16H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyASUWVJRQBKISOL-INIZCTEOSA-N
XLogP2.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3-methylpiperidine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135470
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
1-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135457
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
CID 53135459
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179236
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46774905

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione?
The IUPAC name of 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione (CID 95092844) is 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione?
The canonical SMILES for 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione is CC(C)N1CCN(Cc2ccc(C(=O)N3CCC[C@H](C)C3)cc2)C(=O)C1=O.
What is the InChIKey of 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione?
The InChIKey is ASUWVJRQBKISOL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)24-12-11-23(20(26)21(24)27)14-17-6-8-18(9-7-17)19(25)22-10-4-5-16(3)13-22/h6-9,15-16H,4-5,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione?
1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione has a molecular weight of 371.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione is sourced from PubChem (CID 95092844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).