2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C29H24BrN5O5 — CID 135432499

IUPAC2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(Br)ccc1-n1c(O)c(/C=N/N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C29H24BrN5O5/c1-16-14-17(30)8-10-22(16)34-26(37)21(25(36)32-29(34)40)15-31-35-27(38)19-7-5-6-18-23(33-12-3-2-4-13-33)11-9-20(24(18)19)28(35)39/h5-11,14-15,37H,2-4,12-13H2,1H3,(H,32,36,40)/b31-15+
InChIKeyHAHKVTCLYZDJDD-IBBHUPRXSA-N
MW602.45 g/mol
LogP4.08
Rot. Bonds4

About 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 135432499) has the molecular formula C29H24BrN5O5 and a molecular weight of 602.45 g/mol. Its IUPAC name is 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID135432499
Molecular FormulaC29H24BrN5O5
Molecular Weight602.45 g/mol
Exact Mass601.10
IUPAC Name2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(Br)ccc1-n1c(O)c(/C=N/N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C29H24BrN5O5/c1-16-14-17(30)8-10-22(16)34-26(37)21(25(36)32-29(34)40)15-31-35-27(38)19-7-5-6-18-23(33-12-3-2-4-13-33)11-9-20(24(18)19)28(35)39/h5-11,14-15,37H,2-4,12-13H2,1H3,(H,32,36,40)/b31-15+
InChIKeyHAHKVTCLYZDJDD-IBBHUPRXSA-N
XLogP4.08
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 135432499) is 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is Cc1cc(Br)ccc1-n1c(O)c(/C=N/N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is HAHKVTCLYZDJDD-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H24BrN5O5/c1-16-14-17(30)8-10-22(16)34-26(37)21(25(36)32-29(34)40)15-31-35-27(38)19-7-5-6-18-23(33-12-3-2-4-13-33)11-9-20(24(18)19)28(35)39/h5-11,14-15,37H,2-4,12-13H2,1H3,(H,32,36,40)/b31-15+.
What are the key properties of 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 602.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135432499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).