3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one

C30H37N3O8S2 — CID 139486076

About 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one

3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one (PubChem CID 139486076) has the molecular formula C30H37N3O8S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one
• PubChem CID: 139486076
• Molecular Formula: C30H37N3O8S2
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.20
• IUPAC Name: 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one
• SMILES: Cc1ccc2[nH]cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c(=O)c2c1
• InChI: InChI=1S/C30H37N3O8S2/c1-20-5-8-27-26(13-20)29(35)28(17-32-27)43(38,39)33-11-9-30(10-12-33)15-21(18-41-30)31-16-22(34)19-40-23-3-2-4-25(14-23)42(36,37)24-6-7-24/h2-5,8,13-14,17,21-22,24,31,34H,6-7,9-12,15-16,18-19H2,1H3,(H,32,35)/t21-,22?/m1/s1
• InChIKey: KVTSUJXEDNPECV-ZMFCMNQTSA-N
• XLogP: 2.11
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one?

The IUPAC name of 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one (CID 139486076) is 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one.

What is the SMILES notation for 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one?

The canonical SMILES for 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one is Cc1ccc2[nH]cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c(=O)c2c1.

What is the InChIKey of 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one?

The InChIKey is KVTSUJXEDNPECV-ZMFCMNQTSA-N. The full InChI is InChI=1S/C30H37N3O8S2/c1-20-5-8-27-26(13-20)29(35)28(17-32-27)43(38,39)33-11-9-30(10-12-33)15-21(18-41-30)31-16-22(34)19-40-23-3-2-4-25(14-23)42(36,37)24-6-7-24/h2-5,8,13-14,17,21-22,24,31,34H,6-7,9-12,15-16,18-19H2,1H3,(H,32,35)/t21-,22?/m1/s1.

What are the key properties of 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one?

3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one has a molecular weight of 631.77 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-3-[[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-6-methyl-1H-quinolin-4-one is sourced from PubChem (CID 139486076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).