(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide

C16H20N4O2 — CID 98115303

IUPAC(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
SMILESNNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C16H20N4O2/c17-20-15(22)12-7-10-6-5-9(12)8-16(10)18-13-4-2-1-3-11(13)14(21)19-16/h1-4,9-10,12,18H,5-8,17H2,(H,19,21)(H,20,22)/t9-,10+,12-,16-/m0/s1
InChIKeyBTENYQSCQYYTMW-FXZYXXQUSA-N
MW300.36 g/mol
LogP0.96
Rot. Bonds1

About (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide

(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide (PubChem CID 98115303) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide.

Molecular Properties

Compound Name(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
PubChem CID98115303
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
SMILESNNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2N1
InChIInChI=1S/C16H20N4O2/c17-20-15(22)12-7-10-6-5-9(12)8-16(10)18-13-4-2-1-3-11(13)14(21)19-16/h1-4,9-10,12,18H,5-8,17H2,(H,19,21)(H,20,22)/t9-,10+,12-,16-/m0/s1
InChIKeyBTENYQSCQYYTMW-FXZYXXQUSA-N
XLogP0.96
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1'R,2R,2'S,4'S)-N-cyclopentyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058046
(1'S,2R,2'S,4'R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058047
(2R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212435
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212472
ethyl 2-[[(1'R,2R,2'R,4'S)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]amino]acetate
CID 98058039
(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793936
(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463
(2R)-4-oxo-N-(1-pyridin-2-ylethyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212495
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(1'S,2R,2'S,4'R)-N-benzyl-N-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 125037305
(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058181
(1'R,2S,4'R,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 92591720

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide?
The IUPAC name of (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide (CID 98115303) is (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide.
What is the SMILES notation for (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide?
The canonical SMILES for (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide is NNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2N1.
What is the InChIKey of (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide?
The InChIKey is BTENYQSCQYYTMW-FXZYXXQUSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-20-15(22)12-7-10-6-5-9(12)8-16(10)18-13-4-2-1-3-11(13)14(21)19-16/h1-4,9-10,12,18H,5-8,17H2,(H,19,21)(H,20,22)/t9-,10+,12-,16-/m0/s1.
What are the key properties of (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide?
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide has a molecular weight of 300.36 g/mol, XLogP of 0.96, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide is sourced from PubChem (CID 98115303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).