1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride

C20H29ClN4O4 — CID 119391766

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N4O4.ClH/c25-19-12-15(20(26)22-4-1-7-23-8-5-21-6-9-23)14-24(19)16-2-3-17-18(13-16)28-11-10-27-17;/h2-3,13,15,21H,1,4-12,14H2,(H,22,26);1H
InChIKeyXRIXTRQTCWBSTO-UHFFFAOYSA-N
MW424.93 g/mol
LogP0.64
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119391766) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119391766
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N4O4.ClH/c25-19-12-15(20(26)22-4-1-7-23-8-5-21-6-9-23)14-24(19)16-2-3-17-18(13-16)28-11-10-27-17;/h2-3,13,15,21H,1,4-12,14H2,(H,22,26);1H
InChIKeyXRIXTRQTCWBSTO-UHFFFAOYSA-N
XLogP0.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55814694
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylimidazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55958854
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119387074
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(piperidin-3-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119461163
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (CID 119391766) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XRIXTRQTCWBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.ClH/c25-19-12-15(20(26)22-4-1-7-23-8-5-21-6-9-23)14-24(19)16-2-3-17-18(13-16)28-11-10-27-17;/h2-3,13,15,21H,1,4-12,14H2,(H,22,26);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119391766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).