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

C27H25N5O3 — CID 66837547

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H25N5O3/c1-29-13-24(33)35-16-20-8-4-5-9-21(20)17-10-11-23-22(12-17)25(31-27(28)30-23)26(34)32-14-18-6-2-3-7-19(18)15-32/h2-12,29H,13-16H2,1H3,(H2,28,30,31)
InChIKeyLJIQFVOUBQGQEB-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.30
Rot. Bonds6

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate (PubChem CID 66837547) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate
PubChem CID66837547
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H25N5O3/c1-29-13-24(33)35-16-20-8-4-5-9-21(20)17-10-11-23-22(12-17)25(31-27(28)30-23)26(34)32-14-18-6-2-3-7-19(18)15-32/h2-12,29H,13-16H2,1H3,(H2,28,30,31)
InChIKeyLJIQFVOUBQGQEB-UHFFFAOYSA-N
XLogP3.30
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-(methylamino)acetate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate (CID 66837547) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate is CNCC(=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-(methylamino)acetate?
The InChIKey is LJIQFVOUBQGQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-29-13-24(33)35-16-20-8-4-5-9-21(20)17-10-11-23-22(12-17)25(31-27(28)30-23)26(34)32-14-18-6-2-3-7-19(18)15-32/h2-12,29H,13-16H2,1H3,(H2,28,30,31).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl 2-(methylamino)acetate has a molecular weight of 467.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 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-(methylamino)acetate is sourced from PubChem (CID 66837547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).