4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate

C50H49N9O9 — CID 159465602

IUPAC4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate
SMILESC=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)O.C=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(N)=O
InChIInChI=1S/C25H25N5O4.C25H24N4O5/c1-3-34-24(33)18(10-14(2)22(26)31)15-8-9-20-19(11-15)21(29-25(27)28-20)23(32)30-12-16-6-4-5-7-17(16)13-30;1-3-34-24(33)18(10-14(2)23(31)32)15-8-9-20-19(11-15)21(28-25(26)27-20)22(30)29-12-16-6-4-5-7-17(16)13-29/h4-9,11,18H,2-3,10,12-13H2,1H3,(H2,26,31)(H2,27,28,29);4-9,11,18H,2-3,10,12-13H2,1H3,(H,31,32)(H2,26,27,28)
InChIKeyLVDGZGSGQAFWAZ-UHFFFAOYSA-N
MW920.00 g/mol
LogP5.49
Rot. Bonds14

About 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate

4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate (PubChem CID 159465602) has the molecular formula C50H49N9O9 and a molecular weight of 920.00 g/mol. Its IUPAC name is 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate.

Molecular Properties

Compound Name4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate
PubChem CID159465602
Molecular FormulaC50H49N9O9
Molecular Weight920.00 g/mol
Exact Mass919.37
IUPAC Name4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate
SMILESC=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)O.C=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(N)=O
InChIInChI=1S/C25H25N5O4.C25H24N4O5/c1-3-34-24(33)18(10-14(2)22(26)31)15-8-9-20-19(11-15)21(29-25(27)28-20)23(32)30-12-16-6-4-5-7-17(16)13-30;1-3-34-24(33)18(10-14(2)23(31)32)15-8-9-20-19(11-15)21(28-25(26)27-20)22(30)29-12-16-6-4-5-7-17(16)13-29/h4-9,11,18H,2-3,10,12-13H2,1H3,(H2,26,31)(H2,27,28,29);4-9,11,18H,2-3,10,12-13H2,1H3,(H,31,32)(H2,26,27,28)
InChIKeyLVDGZGSGQAFWAZ-UHFFFAOYSA-N
XLogP5.49
TPSA277.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.00
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate?
The IUPAC name of 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate (CID 159465602) is 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate.
What is the SMILES notation for 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate?
The canonical SMILES for 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate is C=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)O.C=C(CC(C(=O)OCC)c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(N)=O.
What is the InChIKey of 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate?
The InChIKey is LVDGZGSGQAFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4.C25H24N4O5/c1-3-34-24(33)18(10-14(2)22(26)31)15-8-9-20-19(11-15)21(29-25(27)28-20)23(32)30-12-16-6-4-5-7-17(16)13-30;1-3-34-24(33)18(10-14(2)23(31)32)15-8-9-20-19(11-15)21(28-25(26)27-20)22(30)29-12-16-6-4-5-7-17(16)13-29/h4-9,11,18H,2-3,10,12-13H2,1H3,(H2,26,31)(H2,27,28,29);4-9,11,18H,2-3,10,12-13H2,1H3,(H,31,32)(H2,26,27,28).
What are the key properties of 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate?
4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate has a molecular weight of 920.00 g/mol, XLogP of 5.49, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-5-ethoxy-2-methylidene-5-oxopentanoic acid;ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-carbamoylpent-4-enoate is sourced from PubChem (CID 159465602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).