dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate

C22H26N4O5 — CID 13060507

IUPACdimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ncnc2ccc(NC(=O)CCC3CCCC3)cc12)C(=O)OC
InChIInChI=1S/C22H26N4O5/c1-30-21(28)17(22(29)31-2)12-23-20-16-11-15(8-9-18(16)24-13-25-20)26-19(27)10-7-14-5-3-4-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySTGWIMTVIGAWEO-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.18
Rot. Bonds8

About dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate

dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate (PubChem CID 13060507) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate
PubChem CID13060507
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namedimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ncnc2ccc(NC(=O)CCC3CCCC3)cc12)C(=O)OC
InChIInChI=1S/C22H26N4O5/c1-30-21(28)17(22(29)31-2)12-23-20-16-11-15(8-9-18(16)24-13-25-20)26-19(27)10-7-14-5-3-4-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySTGWIMTVIGAWEO-UHFFFAOYSA-N
XLogP3.18
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate (CID 13060507) is dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate is COC(=O)C(=CNc1ncnc2ccc(NC(=O)CCC3CCCC3)cc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The InChIKey is STGWIMTVIGAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-30-21(28)17(22(29)31-2)12-23-20-16-11-15(8-9-18(16)24-13-25-20)26-19(27)10-7-14-5-3-4-6-14/h8-9,11-14H,3-7,10H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate has a molecular weight of 426.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[[6-(3-cyclopentylpropanoylamino)quinazolin-4-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 13060507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).