N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine

C17H11N3O2 — CID 23225844

IUPACN-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)OOC4)c1
InChIInChI=1S/C17H11N3O2/c1-2-11-4-3-5-13(6-11)20-17-14-8-16-12(9-21-22-16)7-15(14)18-10-19-17/h1,3-8,10H,9H2,(H,18,19,20)
InChIKeySYBVRFROKMOUCW-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.18
Rot. Bonds2

About N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine

N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine (PubChem CID 23225844) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
PubChem CID23225844
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC NameN-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)OOC4)c1
InChIInChI=1S/C17H11N3O2/c1-2-11-4-3-5-13(6-11)20-17-14-8-16-12(9-21-22-16)7-15(14)18-10-19-17/h1,3-8,10H,9H2,(H,18,19,20)
InChIKeySYBVRFROKMOUCW-UHFFFAOYSA-N
XLogP3.18
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine?
The IUPAC name of N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine (CID 23225844) is N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine?
The canonical SMILES for N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine is C#Cc1cccc(Nc2ncnc3cc4c(cc23)OOC4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine?
The InChIKey is SYBVRFROKMOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c1-2-11-4-3-5-13(6-11)20-17-14-8-16-12(9-21-22-16)7-15(14)18-10-19-17/h1,3-8,10H,9H2,(H,18,19,20).
What are the key properties of N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine?
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine has a molecular weight of 289.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine is sourced from PubChem (CID 23225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).