[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate

C23H22N4O3 — CID 174668304

IUPAC[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(OC(=O)C3CCCC3)ccc2n1
InChIInChI=1S/C23H22N4O3/c24-23-25-19-10-9-17(30-22(29)14-5-1-2-6-14)11-18(19)20(26-23)21(28)27-12-15-7-3-4-8-16(15)13-27/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,24,25,26)
InChIKeyFTBKTYHCOWAADX-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.46
Rot. Bonds3

About [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate

[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate (PubChem CID 174668304) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate
PubChem CID174668304
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(OC(=O)C3CCCC3)ccc2n1
InChIInChI=1S/C23H22N4O3/c24-23-25-19-10-9-17(30-22(29)14-5-1-2-6-14)11-18(19)20(26-23)21(28)27-12-15-7-3-4-8-16(15)13-27/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,24,25,26)
InChIKeyFTBKTYHCOWAADX-UHFFFAOYSA-N
XLogP3.46
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate?
The IUPAC name of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate (CID 174668304) is [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate.
What is the SMILES notation for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate?
The canonical SMILES for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(OC(=O)C3CCCC3)ccc2n1.
What is the InChIKey of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate?
The InChIKey is FTBKTYHCOWAADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-23-25-19-10-9-17(30-22(29)14-5-1-2-6-14)11-18(19)20(26-23)21(28)27-12-15-7-3-4-8-16(15)13-27/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,24,25,26).
What are the key properties of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate?
[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl] cyclopentanecarboxylate is sourced from PubChem (CID 174668304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).