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

C17H24N5O2+ — CID 7480071

IUPAC(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@@H]2C(=O)N1C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H23N5O2/c23-15-13-4-1-2-5-14(13)16(24)22(15)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3,6-7,13-14H,1-2,4-5,8-12H2/p+1/t13-,14-/m0/s1
InChIKeyZRIRBLBRRLJKMN-KBPBESRZSA-O
MW330.41 g/mol
LogP-0.69
Rot. Bonds3

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

(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7480071) has the molecular formula C17H24N5O2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7480071
Molecular FormulaC17H24N5O2+
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@@H]2C(=O)N1C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H23N5O2/c23-15-13-4-1-2-5-14(13)16(24)22(15)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3,6-7,13-14H,1-2,4-5,8-12H2/p+1/t13-,14-/m0/s1
InChIKeyZRIRBLBRRLJKMN-KBPBESRZSA-O
XLogP-0.69
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11925726
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 13304622
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 46632562
(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9452774
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
CID 9232372
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
CID 169034757
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one
CID 9232367
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7480071) is (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@@H]2C(=O)N1C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZRIRBLBRRLJKMN-KBPBESRZSA-O. The full InChI is InChI=1S/C17H23N5O2/c23-15-13-4-1-2-5-14(13)16(24)22(15)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3,6-7,13-14H,1-2,4-5,8-12H2/p+1/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 330.41 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7480071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).