[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

C22H23N3O4 — CID 2551873

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESN#CCn1c(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c23-5-6-25-18(24-17-4-2-1-3-16(17)19(25)26)12-29-20(27)21-8-14-7-15(9-21)11-22(28,10-14)13-21/h1-4,14-15,28H,6-13H2/t14-,15+,21?,22?
InChIKeyBRCNKPSIMXQBMH-BXBLUCELSA-N
MW393.44 g/mol
LogP2.29
Rot. Bonds4

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 2551873) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID2551873
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESN#CCn1c(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c23-5-6-25-18(24-17-4-2-1-3-16(17)19(25)26)12-29-20(27)21-8-14-7-15(9-21)11-22(28,10-14)13-21/h1-4,14-15,28H,6-13H2/t14-,15+,21?,22?
InChIKeyBRCNKPSIMXQBMH-BXBLUCELSA-N
XLogP2.29
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727733
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476796

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 2551873) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is N#CCn1c(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is BRCNKPSIMXQBMH-BXBLUCELSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-5-6-25-18(24-17-4-2-1-3-16(17)19(25)26)12-29-20(27)21-8-14-7-15(9-21)11-22(28,10-14)13-21/h1-4,14-15,28H,6-13H2/t14-,15+,21?,22?.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 2551873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).