(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol

C22H28ClN3O6S — CID 122165054

IUPAC(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol
SMILESO=S1(=O)NC[C@H](O)CN(Cc2ccncc2Cl)CC2(COc3ccccc31)C[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C22H28ClN3O6S/c23-17-10-24-6-5-15(17)11-26-12-16(27)9-25-33(30,31)21-4-2-1-3-20(21)32-14-22(13-26)7-18(28)19(29)8-22/h1-6,10,16,18-19,25,27-29H,7-9,11-14H2/t16-,18-,19+,22?/m0/s1
InChIKeyDVVSRFPKKIPYCO-WQHYXJCMSA-N
MW498.00 g/mol
LogP0.77
Rot. Bonds2

About (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol

(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol (PubChem CID 122165054) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol.

Molecular Properties

Compound Name(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol
PubChem CID122165054
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol
SMILESO=S1(=O)NC[C@H](O)CN(Cc2ccncc2Cl)CC2(COc3ccccc31)C[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C22H28ClN3O6S/c23-17-10-24-6-5-15(17)11-26-12-16(27)9-25-33(30,31)21-4-2-1-3-20(21)32-14-22(13-26)7-18(28)19(29)8-22/h1-6,10,16,18-19,25,27-29H,7-9,11-14H2/t16-,18-,19+,22?/m0/s1
InChIKeyDVVSRFPKKIPYCO-WQHYXJCMSA-N
XLogP0.77
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol?
The IUPAC name of (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol (CID 122165054) is (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol.
What is the SMILES notation for (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol?
The canonical SMILES for (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol is O=S1(=O)NC[C@H](O)CN(Cc2ccncc2Cl)CC2(COc3ccccc31)C[C@@H](O)[C@@H](O)C2.
What is the InChIKey of (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol?
The InChIKey is DVVSRFPKKIPYCO-WQHYXJCMSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c23-17-10-24-6-5-15(17)11-26-12-16(27)9-25-33(30,31)21-4-2-1-3-20(21)32-14-22(13-26)7-18(28)19(29)8-22/h1-6,10,16,18-19,25,27-29H,7-9,11-14H2/t16-,18-,19+,22?/m0/s1.
What are the key properties of (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol?
(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol has a molecular weight of 498.00 g/mol, XLogP of 0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol is sourced from PubChem (CID 122165054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).