(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

C20H20N4O2 — CID 95794347

IUPAC(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@@H]2N3C(=O)Cc2cccnc2)Nc2ccccc21
InChIInChI=1S/C20H20N4O2/c25-18(10-13-4-3-9-21-12-13)24-14-7-8-17(24)20(11-14)22-16-6-2-1-5-15(16)19(26)23-20/h1-6,9,12,14,17,22H,7-8,10-11H2,(H,23,26)/t14-,17+,20+/m1/s1
InChIKeyUJEGTNAPYZYEBO-LIVBEALHSA-N
MW348.41 g/mol
LogP1.94
Rot. Bonds2

About (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 95794347) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID95794347
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@@H]2N3C(=O)Cc2cccnc2)Nc2ccccc21
InChIInChI=1S/C20H20N4O2/c25-18(10-13-4-3-9-21-12-13)24-14-7-8-17(24)20(11-14)22-16-6-2-1-5-15(16)19(26)23-20/h1-6,9,12,14,17,22H,7-8,10-11H2,(H,23,26)/t14-,17+,20+/m1/s1
InChIKeyUJEGTNAPYZYEBO-LIVBEALHSA-N
XLogP1.94
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one with MolForge

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Related Compounds

(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 98058590
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138093
(1'S,2R,4'S)-7'-[(3,4-difluorophenyl)methyl]spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 98058554
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
2-[8-(2-pyridin-3-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612482
(1'S,5'R)-8'-(pyridine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,3'-8-azabicyclo[3.2.1]octane]-4-one
CID 51590525
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 122531444
3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 118986171
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 122531443
(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154563589
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 95794347) is (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is O=C1N[C@]2(C[C@H]3CC[C@@H]2N3C(=O)Cc2cccnc2)Nc2ccccc21.
What is the InChIKey of (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is UJEGTNAPYZYEBO-LIVBEALHSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-18(10-13-4-3-9-21-12-13)24-14-7-8-17(24)20(11-14)22-16-6-2-1-5-15(16)19(26)23-20/h1-6,9,12,14,17,22H,7-8,10-11H2,(H,23,26)/t14-,17+,20+/m1/s1.
What are the key properties of (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 348.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 95794347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).