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

IUPAC3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
SMILESO=c1c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c[nH]c2ccccc12
InChIInChI=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
InChIKeyZITOXXCLDBZYSE-LBAQZLPGSA-N
MW617.75 g/mol
LogP1.81
Rot. Bonds10

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 Name3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
PubChem CID167484917
Molecular FormulaC29H35N3O8S2
Molecular Weight617.75 g/mol
Exact Mass617.19
IUPAC Name3-[[3-[[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]-1H-quinolin-4-one
SMILESO=c1c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)c[nH]c2ccccc12
InChIInChI=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
InChIKeyZITOXXCLDBZYSE-LBAQZLPGSA-N
XLogP1.81
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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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).