(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C29H38N6O4 — CID 176593947

About (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 176593947) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 176593947
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: Cc1nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCCC3=O)nc2n1[C@@H]1CCOC1
• InChI: InChI=1S/C29H38N6O4/c1-17(21-9-7-14-34(21)3)38-28-23-27(35(18(2)30-23)19-11-15-37-16-19)31-26(32-28)24-20-8-6-13-29(25(20)33-39-24)12-5-4-10-22(29)36/h17,19,21H,4-16H2,1-3H3/t17-,19+,21-,29+/m0/s1
• InChIKey: CRQGVLABIAIIQB-NQWULHTRSA-N
• XLogP: 4.33
• TPSA: 108.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 176593947) is (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is Cc1nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCCC3=O)nc2n1[C@@H]1CCOC1.

What is the InChIKey of (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is CRQGVLABIAIIQB-NQWULHTRSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-17(21-9-7-14-34(21)3)38-28-23-27(35(18(2)30-23)19-11-15-37-16-19)31-26(32-28)24-20-8-6-13-29(25(20)33-39-24)12-5-4-10-22(29)36/h17,19,21H,4-16H2,1-3H3/t17-,19+,21-,29+/m0/s1.

What are the key properties of (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 534.66 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 176593947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).