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

C29H35N3O8S2 — CID 167484917

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

3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one (PubChem CID 167484917) has the molecular formula C29H35N3O8S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
• PubChem CID: 167484917
• Molecular Formula: C29H35N3O8S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.19
• IUPAC Name: 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
• SMILES: O=c1c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c[nH]c2ccccc12
• InChI: InChI=1S/C29H35N3O8S2/c33-21(19-39-22-4-3-5-24(14-22)41(35,36)23-8-9-23)16-30-20-15-29(40-18-20)10-12-32(13-11-29)42(37,38)27-17-31-26-7-2-1-6-25(26)28(27)34/h1-7,14,17,20-21,23,30,33H,8-13,15-16,18-19H2,(H,31,34)/t20?,21-/m0/s1
• InChIKey: ZITOXXCLDBZYSE-LBAQZLPGSA-N
• XLogP: 1.81
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one (CID 167484917) is 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one.

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

The canonical SMILES for 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one is O=c1c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c[nH]c2ccccc12.

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

The InChIKey is ZITOXXCLDBZYSE-LBAQZLPGSA-N. The full InChI is InChI=1S/C29H35N3O8S2/c33-21(19-39-22-4-3-5-24(14-22)41(35,36)23-8-9-23)16-30-20-15-29(40-18-20)10-12-32(13-11-29)42(37,38)27-17-31-26-7-2-1-6-25(26)28(27)34/h1-7,14,17,20-21,23,30,33H,8-13,15-16,18-19H2,(H,31,34)/t20?,21-/m0/s1.

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

3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one has a molecular weight of 617.75 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one is sourced from PubChem (CID 167484917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).