2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

C48H62BIN10O8 — CID 157067888

IUPAC2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC1(C)OB(c2cc3c([nH]2)CNC3=O)OC1(C)C.COCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)CNC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O
InChIInChI=1S/C21H25N5O3.C15H20IN3O2.C12H17BN2O3/c1-21(2,3)25-20-24-17-12(15-10-14-16(23-15)11-22-18(14)27)6-5-7-13(17)19(28)26(20)8-9-29-4;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-11(2)12(3,4)18-13(17-11)9-5-7-8(15-9)6-14-10(7)16/h5-7,10,23H,8-9,11H2,1-4H3,(H,22,27)(H,24,25);5-7H,8-9H2,1-4H3,(H,17,18);5,15H,6H2,1-4H3,(H,14,16)
InChIKeyACBZFYDBSCVVJQ-UHFFFAOYSA-N
MW1044.80 g/mol
LogP5.91
Rot. Bonds10

About 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 157067888) has the molecular formula C48H62BIN10O8 and a molecular weight of 1044.80 g/mol. Its IUPAC name is 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID157067888
Molecular FormulaC48H62BIN10O8
Molecular Weight1044.80 g/mol
Exact Mass1044.39
IUPAC Name2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC1(C)OB(c2cc3c([nH]2)CNC3=O)OC1(C)C.COCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)CNC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O
InChIInChI=1S/C21H25N5O3.C15H20IN3O2.C12H17BN2O3/c1-21(2,3)25-20-24-17-12(15-10-14-16(23-15)11-22-18(14)27)6-5-7-13(17)19(28)26(20)8-9-29-4;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-11(2)12(3,4)18-13(17-11)9-5-7-8(15-9)6-14-10(7)16/h5-7,10,23H,8-9,11H2,1-4H3,(H,22,27)(H,24,25);5-7H,8-9H2,1-4H3,(H,17,18);5,15H,6H2,1-4H3,(H,14,16)
InChIKeyACBZFYDBSCVVJQ-UHFFFAOYSA-N
XLogP5.91
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.80
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 157067888) is 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is CC1(C)OB(c2cc3c([nH]2)CNC3=O)OC1(C)C.COCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)CNC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O.
What is the InChIKey of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is ACBZFYDBSCVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.C15H20IN3O2.C12H17BN2O3/c1-21(2,3)25-20-24-17-12(15-10-14-16(23-15)11-22-18(14)27)6-5-7-13(17)19(28)26(20)8-9-29-4;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-11(2)12(3,4)18-13(17-11)9-5-7-8(15-9)6-14-10(7)16/h5-7,10,23H,8-9,11H2,1-4H3,(H,22,27)(H,24,25);5-7H,8-9H2,1-4H3,(H,17,18);5,15H,6H2,1-4H3,(H,14,16).
What are the key properties of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 1044.80 g/mol, XLogP of 5.91, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-(4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)quinazolin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 157067888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).