tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate

C27H29N3O4 — CID 20732840

IUPACtert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)22-9-6-21(7-10-22)18-30-19-28-24-11-8-20(17-23(24)25(30)31)5-4-12-29-13-15-33-16-14-29/h6-11,17,19H,12-16,18H2,1-3H3
InChIKeyDVMGSHIMNZYCOL-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate

tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate (PubChem CID 20732840) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate
PubChem CID20732840
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)22-9-6-21(7-10-22)18-30-19-28-24-11-8-20(17-23(24)25(30)31)5-4-12-29-13-15-33-16-14-29/h6-11,17,19H,12-16,18H2,1-3H3
InChIKeyDVMGSHIMNZYCOL-UHFFFAOYSA-N
XLogP3.08
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
CID 142804208
CID 142804208
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
CID 22482196
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22482181
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
4-[[6-(2-methylpropoxy)-4-oxoquinazolin-3-yl]methyl]benzamide
CID 174523482
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 4531532
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate (CID 20732840) is tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1.
What is the InChIKey of tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate?
The InChIKey is DVMGSHIMNZYCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)22-9-6-21(7-10-22)18-30-19-28-24-11-8-20(17-23(24)25(30)31)5-4-12-29-13-15-33-16-14-29/h6-11,17,19H,12-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate?
tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 459.55 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(3-morpholin-4-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 20732840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).