(2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C29H37N3O7S2 — CID 139486222

About (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

(2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139486222) has the molecular formula C29H37N3O7S2 and a molecular weight of 603.76 g/mol. Its IUPAC name is (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• PubChem CID: 139486222
• Molecular Formula: C29H37N3O7S2
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.21
• IUPAC Name: (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• SMILES: CC(C)S(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H37N3O7S2/c1-21(2)40(34,35)26-8-5-7-25(15-26)38-20-24(33)17-30-23-16-29(39-19-23)10-12-32(13-11-29)41(36,37)27-14-22-6-3-4-9-28(22)31-18-27/h3-9,14-15,18,21,23-24,30,33H,10-13,16-17,19-20H2,1-2H3/t23-,24+/m1/s1
• InChIKey: FQVLWJPIJHDUME-RPWUZVMVSA-N
• XLogP: 2.76
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139486222) is (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CC(C)S(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The InChIKey is FQVLWJPIJHDUME-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H37N3O7S2/c1-21(2)40(34,35)26-8-5-7-25(15-26)38-20-24(33)17-30-23-16-29(39-19-23)10-12-32(13-11-29)41(36,37)27-14-22-6-3-4-9-28(22)31-18-27/h3-9,14-15,18,21,23-24,30,33H,10-13,16-17,19-20H2,1-2H3/t23-,24+/m1/s1.

What are the key properties of (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

(2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 603.76 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139486222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).