1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride

C25H32ClN5O2 — CID 13476590

IUPAC1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride
SMILESCl.O=C1CC2(CCc3ccccc3C2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H31N5O2.ClH/c31-22-19-25(9-8-20-6-1-2-7-21(20)18-25)23(32)30(22)13-4-3-12-28-14-16-29(17-15-28)24-26-10-5-11-27-24;/h1-2,5-7,10-11H,3-4,8-9,12-19H2;1H
InChIKeyMBSCHQOCFOXRGY-UHFFFAOYSA-N
MW470.02 g/mol
LogP2.73
Rot. Bonds6

About 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride

1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride (PubChem CID 13476590) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride.

Molecular Properties

Compound Name1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride
PubChem CID13476590
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride
SMILESCl.O=C1CC2(CCc3ccccc3C2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H31N5O2.ClH/c31-22-19-25(9-8-20-6-1-2-7-21(20)18-25)23(32)30(22)13-4-3-12-28-14-16-29(17-15-28)24-26-10-5-11-27-24;/h1-2,5-7,10-11H,3-4,8-9,12-19H2;1H
InChIKeyMBSCHQOCFOXRGY-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
CID 10406539
2a-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11058267
[4-(2-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15951124
3-Benzyl-1-(pyrimidin-2-yl)pyrrolidine-2,5-dione
CID 2925181
((3S,4S)-3-((4-(allyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)(cyclohexyl)methanone
CID 505875
2-(4-{[1,1'-Biphenyl]-4-carbonyl}piperazin-1-YL)pyrimidine
CID 2169492
3-Methyl-4-(4-methylbenzyl)-1-(2-pyrimidinyl)-2,5-pyrrolidinedione
CID 2937221
2-[4-[4-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile;hydrochloride
CID 13476615
2-[4-(4-Tert-butylbenzoyl)piperazin-1-yl]pyrimidine
CID 2364807
1-Phenethyl-3-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidine-2,5-dione
CID 402977
3,3-Diphenyl-1-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-pyrrolidine-2,5-dione
CID 13476591

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The IUPAC name of 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride (CID 13476590) is 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride.
What is the SMILES notation for 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The canonical SMILES for 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride is Cl.O=C1CC2(CCc3ccccc3C2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride?
The InChIKey is MBSCHQOCFOXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.ClH/c31-22-19-25(9-8-20-6-1-2-7-21(20)18-25)23(32)30(22)13-4-3-12-28-14-16-29(17-15-28)24-26-10-5-11-27-24;/h1-2,5-7,10-11H,3-4,8-9,12-19H2;1H.
What are the key properties of 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride?
1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride has a molecular weight of 470.02 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2',5'-dione;hydrochloride is sourced from PubChem (CID 13476590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).