1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C30H30N4O5 — CID 166086281

IUPAC1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc1OC)C2
InChIInChI=1S/C30H30N4O5/c1-4-29(35)34-19-8-9-20(34)14-21(13-19)39-28-15-22-23(16-27(28)37-3)31-17-32-30(22)33-24-12-18(7-10-26(24)36-2)25-6-5-11-38-25/h4-7,10-12,15-17,19-21H,1,8-9,13-14H2,2-3H3,(H,31,32,33)
InChIKeyCVLDRBQZVLKLBQ-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.74
Rot. Bonds8

About 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 166086281) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID166086281
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc1OC)C2
InChIInChI=1S/C30H30N4O5/c1-4-29(35)34-19-8-9-20(34)14-21(13-19)39-28-15-22-23(16-27(28)37-3)31-17-32-30(22)33-24-12-18(7-10-26(24)36-2)25-6-5-11-38-25/h4-7,10-12,15-17,19-21H,1,8-9,13-14H2,2-3H3,(H,31,32,33)
InChIKeyCVLDRBQZVLKLBQ-UHFFFAOYSA-N
XLogP5.74
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 166086290
1-[2-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
CID 166086267
2-fluoro-1-[4-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086190
1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086372
1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166086166
1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 153021048
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070
1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086228
1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086237
N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
CID 166086276
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155267085

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 166086281) is 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc1OC)C2.
What is the InChIKey of 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is CVLDRBQZVLKLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-4-29(35)34-19-8-9-20(34)14-21(13-19)39-28-15-22-23(16-27(28)37-3)31-17-32-30(22)33-24-12-18(7-10-26(24)36-2)25-6-5-11-38-25/h4-7,10-12,15-17,19-21H,1,8-9,13-14H2,2-3H3,(H,31,32,33).
What are the key properties of 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 526.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 166086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).