[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

C31H37N3O10S2 — CID 153303650

IUPAC[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCc1cccc2c(=O)c(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c[nH]c12
InChIInChI=1S/C31H37N3O10S2/c1-20-4-2-7-26-28(20)32-16-27(29(26)36)46(40,41)34-12-10-31(11-13-34)15-21(17-44-31)33-30(37)43-19-22(35)18-42-23-5-3-6-25(14-23)45(38,39)24-8-9-24/h2-7,14,16,21-22,24,35H,8-13,15,17-19H2,1H3,(H,32,36)(H,33,37)/t21-,22+/m1/s1
InChIKeyULGZITNWEFMWMD-YADHBBJMSA-N
MW675.78 g/mol
LogP2.25
Rot. Bonds10

About [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (PubChem CID 153303650) has the molecular formula C31H37N3O10S2 and a molecular weight of 675.78 g/mol. Its IUPAC name is [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
PubChem CID153303650
Molecular FormulaC31H37N3O10S2
Molecular Weight675.78 g/mol
Exact Mass675.19
IUPAC Name[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCc1cccc2c(=O)c(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c[nH]c12
InChIInChI=1S/C31H37N3O10S2/c1-20-4-2-7-26-28(20)32-16-27(29(26)36)46(40,41)34-12-10-31(11-13-34)15-21(17-44-31)33-30(37)43-19-22(35)18-42-23-5-3-6-25(14-23)45(38,39)24-8-9-24/h2-7,14,16,21-22,24,35H,8-13,15,17-19H2,1H3,(H,32,36)(H,33,37)/t21-,22+/m1/s1
InChIKeyULGZITNWEFMWMD-YADHBBJMSA-N
XLogP2.25
TPSA181.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.78
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The IUPAC name of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (CID 153303650) is [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The canonical SMILES for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is Cc1cccc2c(=O)c(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c[nH]c12.
What is the InChIKey of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The InChIKey is ULGZITNWEFMWMD-YADHBBJMSA-N. The full InChI is InChI=1S/C31H37N3O10S2/c1-20-4-2-7-26-28(20)32-16-27(29(26)36)46(40,41)34-12-10-31(11-13-34)15-21(17-44-31)33-30(37)43-19-22(35)18-42-23-5-3-6-25(14-23)45(38,39)24-8-9-24/h2-7,14,16,21-22,24,35H,8-13,15,17-19H2,1H3,(H,32,36)(H,33,37)/t21-,22+/m1/s1.
What are the key properties of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate has a molecular weight of 675.78 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is sourced from PubChem (CID 153303650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).