[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid

C28H35N5O9S2 — CID 139485542

About [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid

[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid (PubChem CID 139485542) has the molecular formula C28H35N5O9S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid
• PubChem CID: 139485542
• Molecular Formula: C28H35N5O9S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.19
• IUPAC Name: [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid
• SMILES: Cn1cnc2cc(S(=O)(=O)N3CCC4(CC3)CC(N(CC(O)COc3cccc(S(=O)(=O)C5CC5)c3)C(=O)O)CO4)cnc21
• InChI: InChI=1S/C28H35N5O9S2/c1-31-18-30-25-12-24(14-29-26(25)31)44(39,40)32-9-7-28(8-10-32)13-19(16-42-28)33(27(35)36)15-20(34)17-41-21-3-2-4-23(11-21)43(37,38)22-5-6-22/h2-4,11-12,14,18-20,22,34H,5-10,13,15-17H2,1H3,(H,35,36)
• InChIKey: SETZMESVUXTFGS-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 181.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The IUPAC name of [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid (CID 139485542) is [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid.

What is the SMILES notation for [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The canonical SMILES for [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid is Cn1cnc2cc(S(=O)(=O)N3CCC4(CC3)CC(N(CC(O)COc3cccc(S(=O)(=O)C5CC5)c3)C(=O)O)CO4)cnc21.

What is the InChIKey of [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

The InChIKey is SETZMESVUXTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O9S2/c1-31-18-30-25-12-24(14-29-26(25)31)44(39,40)32-9-7-28(8-10-32)13-19(16-42-28)33(27(35)36)15-20(34)17-41-21-3-2-4-23(11-21)43(37,38)22-5-6-22/h2-4,11-12,14,18-20,22,34H,5-10,13,15-17H2,1H3,(H,35,36).

What are the key properties of [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid?

[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid has a molecular weight of 649.75 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]-[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamic acid is sourced from PubChem (CID 139485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).