N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide

C25H30N4O5 — CID 4121954

IUPACN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(C(CO)NC(=O)C1(c2ccccc2)CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H30N4O5/c30-18-22(26-24(32)25(12-4-5-13-25)19-6-2-1-3-7-19)23(31)28-16-14-27(15-17-28)20-8-10-21(11-9-20)29(33)34/h1-3,6-11,22,30H,4-5,12-18H2,(H,26,32)
InChIKeyQTSWZWNICYQGEN-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.23
Rot. Bonds7

About N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide

N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 4121954) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
PubChem CID4121954
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(C(CO)NC(=O)C1(c2ccccc2)CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H30N4O5/c30-18-22(26-24(32)25(12-4-5-13-25)19-6-2-1-3-7-19)23(31)28-16-14-27(15-17-28)20-8-10-21(11-9-20)29(33)34/h1-3,6-11,22,30H,4-5,12-18H2,(H,26,32)
InChIKeyQTSWZWNICYQGEN-UHFFFAOYSA-N
XLogP2.23
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
CID 157478896
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55538064
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 6723092
1-(4-nitrophenyl)-N-[(2R)-4-phenylbutan-2-yl]cyclopropane-1-carboxamide
CID 100789169
3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 110301268

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide (CID 4121954) is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide is O=C(C(CO)NC(=O)C1(c2ccccc2)CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is QTSWZWNICYQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-18-22(26-24(32)25(12-4-5-13-25)19-6-2-1-3-7-19)23(31)28-16-14-27(15-17-28)20-8-10-21(11-9-20)29(33)34/h1-3,6-11,22,30H,4-5,12-18H2,(H,26,32).
What are the key properties of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide?
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 4121954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).