2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C27H24N6O6 — CID 70291973

IUPAC2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1nc(N2C(=O)C3C=CCCC3C2=O)nc(N2C(=O)C3C=CCCC3C2=O)n1
InChIInChI=1S/C27H24N6O6/c34-19-13-7-1-2-8-14(13)20(35)31(19)25-28-26(32-21(36)15-9-3-4-10-16(15)22(32)37)30-27(29-25)33-23(38)17-11-5-6-12-18(17)24(33)39/h1,3,5,7,9,11,13-18H,2,4,6,8,10,12H2
InChIKeyHOVACCACYCAUGP-UHFFFAOYSA-N
MW528.53 g/mol
LogP1.24
Rot. Bonds3

About 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70291973) has the molecular formula C27H24N6O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID70291973
Molecular FormulaC27H24N6O6
Molecular Weight528.53 g/mol
Exact Mass528.18
IUPAC Name2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1nc(N2C(=O)C3C=CCCC3C2=O)nc(N2C(=O)C3C=CCCC3C2=O)n1
InChIInChI=1S/C27H24N6O6/c34-19-13-7-1-2-8-14(13)20(35)31(19)25-28-26(32-21(36)15-9-3-4-10-16(15)22(32)37)30-27(29-25)33-23(38)17-11-5-6-12-18(17)24(33)39/h1,3,5,7,9,11,13-18H,2,4,6,8,10,12H2
InChIKeyHOVACCACYCAUGP-UHFFFAOYSA-N
XLogP1.24
TPSA150.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 70291973) is 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1c1nc(N2C(=O)C3C=CCCC3C2=O)nc(N2C(=O)C3C=CCCC3C2=O)n1.
What is the InChIKey of 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HOVACCACYCAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6/c34-19-13-7-1-2-8-14(13)20(35)31(19)25-28-26(32-21(36)15-9-3-4-10-16(15)22(32)37)30-27(29-25)33-23(38)17-11-5-6-12-18(17)24(33)39/h1,3,5,7,9,11,13-18H,2,4,6,8,10,12H2.
What are the key properties of 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 528.53 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)-1,3,5-triazin-2-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70291973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).