(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

C25H22N6O3 — CID 67988888

IUPAC(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
SMILESN#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNc5ccon5)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C25H22N6O3/c26-13-25(17-10-27-11-18(17)25)22-4-2-15(9-28-22)14-1-3-19-16(7-14)8-20-21(34-24(32)31(19)20)12-29-23-5-6-33-30-23/h1-7,9,17-18,20-21,27H,8,10-12H2,(H,29,30)/t17-,18+,20-,21-,25?/m0/s1
InChIKeyMXPCYFJGXUNRRQ-HPJXQHHRSA-N
MW454.49 g/mol
LogP2.71
Rot. Bonds5

About (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

(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 (PubChem CID 67988888) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67988888
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(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
SMILESN#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNc5ccon5)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C25H22N6O3/c26-13-25(17-10-27-11-18(17)25)22-4-2-15(9-28-22)14-1-3-19-16(7-14)8-20-21(34-24(32)31(19)20)12-29-23-5-6-33-30-23/h1-7,9,17-18,20-21,27H,8,10-12H2,(H,29,30)/t17-,18+,20-,21-,25?/m0/s1
InChIKeyMXPCYFJGXUNRRQ-HPJXQHHRSA-N
XLogP2.71
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNc5ccon5)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MXPCYFJGXUNRRQ-HPJXQHHRSA-N. The full InChI is InChI=1S/C25H22N6O3/c26-13-25(17-10-27-11-18(17)25)22-4-2-15(9-28-22)14-1-3-19-16(7-14)8-20-21(34-24(32)31(19)20)12-29-23-5-6-33-30-23/h1-7,9,17-18,20-21,27H,8,10-12H2,(H,29,30)/t17-,18+,20-,21-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67988888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).