3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile

C20H26N4O3 — CID 118541372

IUPAC3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-14-12-22(7-8-23(14)20(25)17-5-3-4-6-17)13-18-9-16(11-21)10-19(15(18)2)24(26)27/h9-10,14,17H,3-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyXSESIOQBUSCVEA-AWEZNQCLSA-N
MW370.45 g/mol
LogP3.00
Rot. Bonds4

About 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile

3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile (PubChem CID 118541372) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
PubChem CID118541372
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-14-12-22(7-8-23(14)20(25)17-5-3-4-6-17)13-18-9-16(11-21)10-19(15(18)2)24(26)27/h9-10,14,17H,3-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyXSESIOQBUSCVEA-AWEZNQCLSA-N
XLogP3.00
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 126744704
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
CID 158917031
[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 126744668
[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
CID 118544605
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
2-[5-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]methyl]-1,3,4-oxadiazol-2-yl]acetonitrile
CID 158275395
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
[(2S)-4-[[3-(3-amino-2-sulfanylidenepropyl)-2,5-dimethylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclobutylmethanone
CID 159734505
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile?
The IUPAC name of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile (CID 118541372) is 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile?
The canonical SMILES for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile?
The InChIKey is XSESIOQBUSCVEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-12-22(7-8-23(14)20(25)17-5-3-4-6-17)13-18-9-16(11-21)10-19(15(18)2)24(26)27/h9-10,14,17H,3-8,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile?
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile has a molecular weight of 370.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 118541372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).