(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

C26H30N4O2 — CID 98058242

IUPAC(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
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)N2CCC(c3ccncc3)CC2)Nc2ccccc21
InChIInChI=1S/C26H30N4O2/c31-24-21-3-1-2-4-23(21)28-26(29-24)16-19-5-6-20(26)15-22(19)25(32)30-13-9-18(10-14-30)17-7-11-27-12-8-17/h1-4,7-8,11-12,18-20,22,28H,5-6,9-10,13-16H2,(H,29,31)/t19-,20+,22-,26+/m0/s1
InChIKeyPPKIIDSMOHUKKU-PPHVANOWSA-N
MW430.55 g/mol
LogP3.78
Rot. Bonds2

About (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

(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 (PubChem CID 98058242) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98058242
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(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
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)N2CCC(c3ccncc3)CC2)Nc2ccccc21
InChIInChI=1S/C26H30N4O2/c31-24-21-3-1-2-4-23(21)28-26(29-24)16-19-5-6-20(26)15-22(19)25(32)30-13-9-18(10-14-30)17-7-11-27-12-8-17/h1-4,7-8,11-12,18-20,22,28H,5-6,9-10,13-16H2,(H,29,31)/t19-,20+,22-,26+/m0/s1
InChIKeyPPKIIDSMOHUKKU-PPHVANOWSA-N
XLogP3.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(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
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@]2(C[C@@H]3CC[C@@H]2C[C@@H]3C(=O)N2CCC(c3ccncc3)CC2)Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is PPKIIDSMOHUKKU-PPHVANOWSA-N. The full InChI is InChI=1S/C26H30N4O2/c31-24-21-3-1-2-4-23(21)28-26(29-24)16-19-5-6-20(26)15-22(19)25(32)30-13-9-18(10-14-30)17-7-11-27-12-8-17/h1-4,7-8,11-12,18-20,22,28H,5-6,9-10,13-16H2,(H,29,31)/t19-,20+,22-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).