[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate

C28H27N5O3 — CID 56944455

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27N5O3/c1-32(2)16-25(34)36-17-21-9-5-6-10-22(21)18-11-12-24-23(13-18)26(31-28(29)30-24)27(35)33-14-19-7-3-4-8-20(19)15-33/h3-13H,14-17H2,1-2H3,(H2,29,30,31)
InChIKeyXDKYYOYJHQBWNO-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.64
Rot. Bonds6

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate (PubChem CID 56944455) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate
PubChem CID56944455
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H27N5O3/c1-32(2)16-25(34)36-17-21-9-5-6-10-22(21)18-11-12-24-23(13-18)26(31-28(29)30-24)27(35)33-14-19-7-3-4-8-20(19)15-33/h3-13H,14-17H2,1-2H3,(H2,29,30,31)
InChIKeyXDKYYOYJHQBWNO-UHFFFAOYSA-N
XLogP3.64
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate (CID 56944455) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate?
The InChIKey is XDKYYOYJHQBWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-32(2)16-25(34)36-17-21-9-5-6-10-22(21)18-11-12-24-23(13-18)26(31-28(29)30-24)27(35)33-14-19-7-3-4-8-20(19)15-33/h3-13H,14-17H2,1-2H3,(H2,29,30,31).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate has a molecular weight of 481.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 56944455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).