(1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

C26H35N3O3 — CID 95793442

About (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one

(1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (PubChem CID 95793442) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

• Compound Name: (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
• PubChem CID: 95793442
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
• SMILES: C[C@]12CC[C@H](C[C@@H]1C(=O)N1CC[C@H](O)[C@H]3CCCC[C@@H]31)[C@]1(C2)NC(=O)c2ccccc2N1
• InChI: InChI=1S/C26H35N3O3/c1-25-12-10-16(26(15-25)27-20-8-4-2-6-17(20)23(31)28-26)14-19(25)24(32)29-13-11-22(30)18-7-3-5-9-21(18)29/h2,4,6,8,16,18-19,21-22,27,30H,3,5,7,9-15H2,1H3,(H,28,31)/t16-,18+,19-,21+,22+,25-,26+/m1/s1
• InChIKey: YQJQGTKZTQTWNK-UHARQNSMSA-N
• XLogP: 3.52
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?

The IUPAC name of (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one (CID 95793442) is (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one.

What is the SMILES notation for (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?

The canonical SMILES for (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is C[C@]12CC[C@H](C[C@@H]1C(=O)N1CC[C@H](O)[C@H]3CCCC[C@@H]31)[C@]1(C2)NC(=O)c2ccccc2N1.

What is the InChIKey of (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?

The InChIKey is YQJQGTKZTQTWNK-UHARQNSMSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-25-12-10-16(26(15-25)27-20-8-4-2-6-17(20)23(31)28-26)14-19(25)24(32)29-13-11-22(30)18-7-3-5-9-21(18)29/h2,4,6,8,16,18-19,21-22,27,30H,3,5,7,9-15H2,1H3,(H,28,31)/t16-,18+,19-,21+,22+,25-,26+/m1/s1.

What are the key properties of (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one?

(1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 437.58 g/mol, XLogP of 3.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2S,2'S,4'R)-2'-[(4S,4aS,8aS)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 95793442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).