N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

C19H23ClN4O3 — CID 55763673

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)C3CCCN3C(=O)C3CC3)cc2Cl)CCN1
InChIInChI=1S/C19H23ClN4O3/c20-14-10-13(5-6-15(14)23-9-7-21-17(25)11-23)22-18(26)16-2-1-8-24(16)19(27)12-3-4-12/h5-6,10,12,16H,1-4,7-9,11H2,(H,21,25)(H,22,26)
InChIKeyFGSWIFNPTJOSDZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP1.62
Rot. Bonds4

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 55763673) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID55763673
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)C3CCCN3C(=O)C3CC3)cc2Cl)CCN1
InChIInChI=1S/C19H23ClN4O3/c20-14-10-13(5-6-15(14)23-9-7-21-17(25)11-23)22-18(26)16-2-1-8-24(16)19(27)12-3-4-12/h5-6,10,12,16H,1-4,7-9,11H2,(H,21,25)(H,22,26)
InChIKeyFGSWIFNPTJOSDZ-UHFFFAOYSA-N
XLogP1.62
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 55661927
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-(3,4-dichlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperidine-2-carboxamide
CID 55760332
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
1-(cyclopropanecarbonyl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 126769711
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 86851777
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46485394
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 131920868
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 55763673) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is O=C1CN(c2ccc(NC(=O)C3CCCN3C(=O)C3CC3)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is FGSWIFNPTJOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c20-14-10-13(5-6-15(14)23-9-7-21-17(25)11-23)22-18(26)16-2-1-8-24(16)19(27)12-3-4-12/h5-6,10,12,16H,1-4,7-9,11H2,(H,21,25)(H,22,26).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55763673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).