8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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

C48H58BIN10O6 — CID 158504715

IUPAC8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC5(C)CCC5)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Cn1c(NC2(C)CCC2)nc2c(I)cccc2c1=O
InChIInChI=1S/C21H23N5O2.C14H16IN3O.C13H19BN2O3/c1-11-16-14(18(27)22-11)10-15(23-16)12-6-4-7-13-17(12)24-20(26(3)19(13)28)25-21(2)8-5-9-21;1-14(7-4-8-14)17-13-16-11-9(12(19)18(13)2)5-3-6-10(11)15;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h4,6-7,10-11,23H,5,8-9H2,1-3H3,(H,22,27)(H,24,25);3,5-6H,4,7-8H2,1-2H3,(H,16,17);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1
InChIKeyHKIGDOKJPFYMKX-VOIBCKRNSA-N
MW1008.77 g/mol
LogP7.10
Rot. Bonds6

About 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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

8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 158504715) has the molecular formula C48H58BIN10O6 and a molecular weight of 1008.77 g/mol. Its IUPAC name is 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 Name8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 CID158504715
Molecular FormulaC48H58BIN10O6
Molecular Weight1008.77 g/mol
Exact Mass1008.37
IUPAC Name8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC5(C)CCC5)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Cn1c(NC2(C)CCC2)nc2c(I)cccc2c1=O
InChIInChI=1S/C21H23N5O2.C14H16IN3O.C13H19BN2O3/c1-11-16-14(18(27)22-11)10-15(23-16)12-6-4-7-13-17(12)24-20(26(3)19(13)28)25-21(2)8-5-9-21;1-14(7-4-8-14)17-13-16-11-9(12(19)18(13)2)5-3-6-10(11)15;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h4,6-7,10-11,23H,5,8-9H2,1-3H3,(H,22,27)(H,24,25);3,5-6H,4,7-8H2,1-2H3,(H,16,17);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1
InChIKeyHKIGDOKJPFYMKX-VOIBCKRNSA-N
XLogP7.10
TPSA202.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.77
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 158504715) is 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC5(C)CCC5)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Cn1c(NC2(C)CCC2)nc2c(I)cccc2c1=O.
What is the InChIKey of 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 HKIGDOKJPFYMKX-VOIBCKRNSA-N. The full InChI is InChI=1S/C21H23N5O2.C14H16IN3O.C13H19BN2O3/c1-11-16-14(18(27)22-11)10-15(23-16)12-6-4-7-13-17(12)24-20(26(3)19(13)28)25-21(2)8-5-9-21;1-14(7-4-8-14)17-13-16-11-9(12(19)18(13)2)5-3-6-10(11)15;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h4,6-7,10-11,23H,5,8-9H2,1-3H3,(H,22,27)(H,24,25);3,5-6H,4,7-8H2,1-2H3,(H,16,17);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1.
What are the key properties of 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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?
8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 1008.77 g/mol, XLogP of 7.10, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-3-methyl-2-[(1-methylcyclobutyl)amino]quinazolin-4-one;3-methyl-2-[(1-methylcyclobutyl)amino]-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 158504715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).