(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one

C27H34N4O5S — CID 118538604

IUPAC(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)N4CC5(CCS5(O)O)C4)cc3)cc2N1C1CCOCC1
InChIInChI=1S/C27H34N4O5S/c1-18-25(32)29(2)23-8-7-21(15-24(23)31(18)22-9-12-36-13-10-22)28-20-5-3-19(4-6-20)26(33)30-16-27(17-30)11-14-37(27,34)35/h3-8,15,18,22,28,34-35H,9-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVTUXAUXWEDYIHA-GOSISDBHSA-N
MW526.66 g/mol
LogP4.13
Rot. Bonds4

About (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one

(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one (PubChem CID 118538604) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one
PubChem CID118538604
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)N4CC5(CCS5(O)O)C4)cc3)cc2N1C1CCOCC1
InChIInChI=1S/C27H34N4O5S/c1-18-25(32)29(2)23-8-7-21(15-24(23)31(18)22-9-12-36-13-10-22)28-20-5-3-19(4-6-20)26(33)30-16-27(17-30)11-14-37(27,34)35/h3-8,15,18,22,28,34-35H,9-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVTUXAUXWEDYIHA-GOSISDBHSA-N
XLogP4.13
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one (CID 118538604) is (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)N4CC5(CCS5(O)O)C4)cc3)cc2N1C1CCOCC1.
What is the InChIKey of (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one?
The InChIKey is VTUXAUXWEDYIHA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-18-25(32)29(2)23-8-7-21(15-24(23)31(18)22-9-12-36-13-10-22)28-20-5-3-19(4-6-20)26(33)30-16-27(17-30)11-14-37(27,34)35/h3-8,15,18,22,28,34-35H,9-14,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one?
(3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one has a molecular weight of 526.66 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-(1,1-dihydroxy-1λ4-thia-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-quinoxalin-2-one is sourced from PubChem (CID 118538604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).