(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H31N5O3 — CID 92855739

IUPAC(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H31N5O3/c1-14(2)20-23-15(3)12-18(24-20)25-8-10-26(11-9-25)19(28)13-27-21(29)16-6-4-5-7-17(16)22(27)30/h12,14,16-17H,4-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyREPWLOHVRPPWDU-IRXDYDNUSA-N
MW413.52 g/mol
LogP1.73
Rot. Bonds4

About (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92855739) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92855739
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H31N5O3/c1-14(2)20-23-15(3)12-18(24-20)25-8-10-26(11-9-25)19(28)13-27-21(29)16-6-4-5-7-17(16)22(27)30/h12,14,16-17H,4-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyREPWLOHVRPPWDU-IRXDYDNUSA-N
XLogP1.73
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92855739) is (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(N2CCN(C(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)nc(C(C)C)n1.
What is the InChIKey of (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is REPWLOHVRPPWDU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)20-23-15(3)12-18(24-20)25-8-10-26(11-9-25)19(28)13-27-21(29)16-6-4-5-7-17(16)22(27)30/h12,14,16-17H,4-11,13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92855739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).