(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

C26H22N4O4 — CID 160721223

IUPAC(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCc5ccon5)OC(=O)N43)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C26H22N4O4/c27-14-26(19-12-32-13-20(19)26)24-6-2-16(11-28-24)15-1-4-21-17(9-15)10-22-23(34-25(31)30(21)22)5-3-18-7-8-33-29-18/h1-2,4,6-9,11,19-20,22-23H,3,5,10,12-13H2/t19-,20+,22-,23-,26?/m0/s1
InChIKeyZWDKBQHGFJYIQL-ANCPJCFISA-N
MW454.49 g/mol
LogP3.66
Rot. Bonds5

About (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 160721223) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID160721223
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCc5ccon5)OC(=O)N43)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C26H22N4O4/c27-14-26(19-12-32-13-20(19)26)24-6-2-16(11-28-24)15-1-4-21-17(9-15)10-22-23(34-25(31)30(21)22)5-3-18-7-8-33-29-18/h1-2,4,6-9,11,19-20,22-23H,3,5,10,12-13H2/t19-,20+,22-,23-,26?/m0/s1
InChIKeyZWDKBQHGFJYIQL-ANCPJCFISA-N
XLogP3.66
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R)-6-[5-[(3S,3aS)-3-[(1,2-oxazol-3-ylamino)methyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 67988888
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969895
N-[[(3S,3aS)-6-[6-[(1R,5S)-3,6-dicyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88536486
N-[[(3S,3aS)-6-[6-[6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 71064391
methyl (1S,5R)-6-[5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 67970058
N-[[(3aS)-6-[6-[6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 71064301
(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
CID 67988889
2-[1-[5-(3-ethyl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl)-2-pyridinyl]triazol-4-yl]acetonitrile
CID 91310094
N-[[(3S,3aS)-6-[6-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;5-bromo-2-[(5R)-6-isocyano-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine
CID 162159410
N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
CID 166826037
(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064240
N-[[(3S,3aS)-6-[6-[(1R,5S)-3-formyl-6-isocyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88542828

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (CID 160721223) is (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CCc5ccon5)OC(=O)N43)cn2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is ZWDKBQHGFJYIQL-ANCPJCFISA-N. The full InChI is InChI=1S/C26H22N4O4/c27-14-26(19-12-32-13-20(19)26)24-6-2-16(11-28-24)15-1-4-21-17(9-15)10-22-23(34-25(31)30(21)22)5-3-18-7-8-33-29-18/h1-2,4,6-9,11,19-20,22-23H,3,5,10,12-13H2/t19-,20+,22-,23-,26?/m0/s1.
What are the key properties of (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
(1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[5-[(3S,3aS)-3-[2-(1,2-oxazol-3-yl)ethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 160721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).