2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C17H20N4O2 — CID 136967913

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H20N4O2/c22-16(10-21-9-11-5-6-12(21)7-11)18-8-15-19-14-4-2-1-3-13(14)17(23)20-15/h1-4,11-12H,5-10H2,(H,18,22)(H,19,20,23)/t11-,12+/m1/s1
InChIKeyANKDVHHIYJUSMK-NEPJUHHUSA-N
MW312.37 g/mol
LogP1.02
Rot. Bonds4

About 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 136967913) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
PubChem CID136967913
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H20N4O2/c22-16(10-21-9-11-5-6-12(21)7-11)18-8-15-19-14-4-2-1-3-13(14)17(23)20-15/h1-4,11-12H,5-10H2,(H,18,22)(H,19,20,23)/t11-,12+/m1/s1
InChIKeyANKDVHHIYJUSMK-NEPJUHHUSA-N
XLogP1.02
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide
CID 118778380
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 167985401
(3R)-1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136696816
2-[(2-bicyclo[2.2.1]heptanylamino)methyl]-3H-quinazolin-4-one
CID 135996453
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 137036840
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
CID 136663685
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[(3S)-pyrrolidin-3-yl]benzamide
CID 136706433
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137098586
2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136786638
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 135860483
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 135990311

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 136967913) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is O=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The InChIKey is ANKDVHHIYJUSMK-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(10-21-9-11-5-6-12(21)7-11)18-8-15-19-14-4-2-1-3-13(14)17(23)20-15/h1-4,11-12H,5-10H2,(H,18,22)(H,19,20,23)/t11-,12+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 312.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 136967913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).