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

C50H66BIN10O8 — CID 157271219

IUPAC2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCOCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C22H27N5O3.C15H20IN3O2.C13H19BN2O3/c1-12-17-15(19(28)23-12)11-16(24-17)13-7-6-8-14-18(13)25-21(26-22(2,3)4)27(20(14)29)9-10-30-5;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h6-8,11-12,24H,9-10H2,1-5H3,(H,23,28)(H,25,26);5-7H,8-9H2,1-4H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t12-;;7-/m1.1/s1
InChIKeyAYOGFYDBONCSFA-PVOIQKRISA-N
MW1072.86 g/mol
LogP7.03
Rot. Bonds10

About 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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 157271219) has the molecular formula C50H66BIN10O8 and a molecular weight of 1072.86 g/mol. Its IUPAC name is 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID157271219
Molecular FormulaC50H66BIN10O8
Molecular Weight1072.86 g/mol
Exact Mass1072.42
IUPAC Name2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCOCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C22H27N5O3.C15H20IN3O2.C13H19BN2O3/c1-12-17-15(19(28)23-12)11-16(24-17)13-7-6-8-14-18(13)25-21(26-22(2,3)4)27(20(14)29)9-10-30-5;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h6-8,11-12,24H,9-10H2,1-5H3,(H,23,28)(H,25,26);5-7H,8-9H2,1-4H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t12-;;7-/m1.1/s1
InChIKeyAYOGFYDBONCSFA-PVOIQKRISA-N
XLogP7.03
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.86
LogP ≤ 57.03
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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 157271219) is 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is COCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.COCCn1c(NC(C)(C)C)nc2c(I)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.
What is the InChIKey of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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 AYOGFYDBONCSFA-PVOIQKRISA-N. The full InChI is InChI=1S/C22H27N5O3.C15H20IN3O2.C13H19BN2O3/c1-12-17-15(19(28)23-12)11-16(24-17)13-7-6-8-14-18(13)25-21(26-22(2,3)4)27(20(14)29)9-10-30-5;1-15(2,3)18-14-17-12-10(6-5-7-11(12)16)13(20)19(14)8-9-21-4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h6-8,11-12,24H,9-10H2,1-5H3,(H,23,28)(H,25,26);5-7H,8-9H2,1-4H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t12-;;7-/m1.1/s1.
What are the key properties of 2-(tert-butylamino)-8-iodo-3-(2-methoxyethyl)quinazolin-4-one;2-(tert-butylamino)-3-(2-methoxyethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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 1072.86 g/mol, XLogP of 7.03, 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-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-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 157271219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).