5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride

C21H33Cl2N5O2 — CID 3071667

IUPAC5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride
SMILESCC1CCC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C2C1.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-16-5-6-17-18(15-16)20(28)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)21-22-7-4-8-23-21;;/h4,7-8,16-18H,2-3,5-6,9-15H2,1H3;2*1H
InChIKeyFKYYTBJHRCPDBU-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.64
Rot. Bonds6

About 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride

5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride (PubChem CID 3071667) has the molecular formula C21H33Cl2N5O2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride
PubChem CID3071667
Molecular FormulaC21H33Cl2N5O2
Molecular Weight458.43 g/mol
Exact Mass457.20
IUPAC Name5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride
SMILESCC1CCC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C2C1.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-16-5-6-17-18(15-16)20(28)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)21-22-7-4-8-23-21;;/h4,7-8,16-18H,2-3,5-6,9-15H2,1H3;2*1H
InChIKeyFKYYTBJHRCPDBU-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride?
The IUPAC name of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride (CID 3071667) is 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride.
What is the SMILES notation for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride?
The canonical SMILES for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride is CC1CCC2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C2C1.Cl.Cl.
What is the InChIKey of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride?
The InChIKey is FKYYTBJHRCPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.2ClH/c1-16-5-6-17-18(15-16)20(28)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)21-22-7-4-8-23-21;;/h4,7-8,16-18H,2-3,5-6,9-15H2,1H3;2*1H.
What are the key properties of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride?
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride has a molecular weight of 458.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 3071667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).