(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C25H36N4O4 — CID 93208347

IUPAC(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O4/c1-18-10-11-21(17-22(18)29(32)33)24(30)27-15-13-26(14-16-27)23(20-8-3-4-9-20)25(31)28-12-6-5-7-19(28)2/h10-11,17,19-20,23H,3-9,12-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyFKDUTDXCPGBHAI-CVDCTZTESA-N
MW456.59 g/mol
LogP3.62
Rot. Bonds5

About (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 93208347) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID93208347
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O4/c1-18-10-11-21(17-22(18)29(32)33)24(30)27-15-13-26(14-16-27)23(20-8-3-4-9-20)25(31)28-12-6-5-7-19(28)2/h10-11,17,19-20,23H,3-9,12-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyFKDUTDXCPGBHAI-CVDCTZTESA-N
XLogP3.62
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.62
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

(2R)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93208350
(2R)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93208320
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(2S)-2-cyclopentyl-2-[4-(3-methylbenzoyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93208373
2-cyclopentyl-N,N-diethyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 46024001
(2R)-2-cyclopentyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93208375
(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 93208773
(2R)-2-cyclopentyl-2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93208356
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
1-(4-acetylpiperazin-1-yl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 46024051
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 93208347) is (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is FKDUTDXCPGBHAI-CVDCTZTESA-N. The full InChI is InChI=1S/C25H36N4O4/c1-18-10-11-21(17-22(18)29(32)33)24(30)27-15-13-26(14-16-27)23(20-8-3-4-9-20)25(31)28-12-6-5-7-19(28)2/h10-11,17,19-20,23H,3-9,12-16H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 456.59 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 93208347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).