(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

C22H23N3O3S — CID 139577598

IUPAC(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESO=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1cnc3ccccc3c1)C2
InChIInChI=1S/C22H23N3O3S/c26-21-15-25(19-7-2-1-3-8-19)29(27,28)22(21)10-11-24(16-22)14-17-12-18-6-4-5-9-20(18)23-13-17/h1-9,12-13,21,26H,10-11,14-16H2/t21-,22+/m0/s1
InChIKeyYCHNBQLSJYFYAY-FCHUYYIVSA-N
MW409.51 g/mol
LogP2.39
Rot. Bonds3

About (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (PubChem CID 139577598) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.

Molecular Properties

Compound Name(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
PubChem CID139577598
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESO=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1cnc3ccccc3c1)C2
InChIInChI=1S/C22H23N3O3S/c26-21-15-25(19-7-2-1-3-8-19)29(27,28)22(21)10-11-24(16-22)14-17-12-18-6-4-5-9-20(18)23-13-17/h1-9,12-13,21,26H,10-11,14-16H2/t21-,22+/m0/s1
InChIKeyYCHNBQLSJYFYAY-FCHUYYIVSA-N
XLogP2.39
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The IUPAC name of (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (CID 139577598) is (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.
What is the SMILES notation for (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The canonical SMILES for (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1cnc3ccccc3c1)C2.
What is the InChIKey of (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The InChIKey is YCHNBQLSJYFYAY-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21-15-25(19-7-2-1-3-8-19)29(27,28)22(21)10-11-24(16-22)14-17-12-18-6-4-5-9-20(18)23-13-17/h1-9,12-13,21,26H,10-11,14-16H2/t21-,22+/m0/s1.
What are the key properties of (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
(4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol has a molecular weight of 409.51 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,1-dioxo-2-phenyl-7-(quinolin-3-ylmethyl)-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is sourced from PubChem (CID 139577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).