(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one

C25H27N3O2 — CID 98058073

IUPAC(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESO=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)N2CCc3ccccc3C2)Nc2ccccc21
InChIInChI=1S/C25H27N3O2/c29-23-20-7-3-4-8-22(20)26-25(27-23)14-17-9-10-19(25)13-21(17)24(30)28-12-11-16-5-1-2-6-18(16)15-28/h1-8,17,19,21,26H,9-15H2,(H,27,29)/t17-,19+,21+,25-/m1/s1
InChIKeyRBRINABNRKPPJI-WPLIGNBTSA-N
MW401.51 g/mol
LogP3.56
Rot. Bonds1

About (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one

(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 98058073) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID98058073
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESO=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)N2CCc3ccccc3C2)Nc2ccccc21
InChIInChI=1S/C25H27N3O2/c29-23-20-7-3-4-8-22(20)26-25(27-23)14-17-9-10-19(25)13-21(17)24(30)28-12-11-16-5-1-2-6-18(16)15-28/h1-8,17,19,21,26H,9-15H2,(H,27,29)/t17-,19+,21+,25-/m1/s1
InChIKeyRBRINABNRKPPJI-WPLIGNBTSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(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
(1'R,2S,4'S,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124947416
(1'R,2R,4'S,5'S)-5'-(4-pyridin-4-ylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058242
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
(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
(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-(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'R,2R,2'R,4'S)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058211
(2R)-4-oxo-N-(1-pyridin-2-ylethyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212495

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one (CID 98058073) is (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one is O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)N2CCc3ccccc3C2)Nc2ccccc21.
What is the InChIKey of (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is RBRINABNRKPPJI-WPLIGNBTSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-23-20-7-3-4-8-22(20)26-25(27-23)14-17-9-10-19(25)13-21(17)24(30)28-12-11-16-5-1-2-6-18(16)15-28/h1-8,17,19,21,26H,9-15H2,(H,27,29)/t17-,19+,21+,25-/m1/s1.
What are the key properties of (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one?
(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 401.51 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 98058073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).