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

C26H25N5O5 — CID 67970058

IUPACmethyl (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
SMILESCOC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C26H25N5O5/c1-14(32)28-10-22-21-8-17-7-15(3-5-20(17)31(21)25(34)36-22)16-4-6-23(29-9-16)26(13-27)18-11-30(12-19(18)26)24(33)35-2/h3-7,9,18-19,21-22H,8,10-12H2,1-2H3,(H,28,32)/t18-,19+,21-,22-,26?/m0/s1
InChIKeyJOQNDDPTFYRWAW-VNSXLPDTSA-N
MW487.52 g/mol
LogP2.22
Rot. Bonds4

About 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

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 (PubChem CID 67970058) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID67970058
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Namemethyl (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
SMILESCOC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C26H25N5O5/c1-14(32)28-10-22-21-8-17-7-15(3-5-20(17)31(21)25(34)36-22)16-4-6-23(29-9-16)26(13-27)18-11-30(12-19(18)26)24(33)35-2/h3-7,9,18-19,21-22H,8,10-12H2,1-2H3,(H,28,32)/t18-,19+,21-,22-,26?/m0/s1
InChIKeyJOQNDDPTFYRWAW-VNSXLPDTSA-N
XLogP2.22
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[(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-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
(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-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;N-[[(3S,3aS)-6-[6-[(1R,5S)-6-isocyano-6-bicyclo[3.1.0]hexanyl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 159411469
dipotassium;N-[[(3S,3aS)-6-[6-[(1S,5R)-3-(2-hydroxyacetyl)-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;N-[[(3S,3aS)-6-[6-[(1S,5R)-6-isocyano-3-propanoyl-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;hydride;methanol;oxido formate
CID 158491732
N-[[(3S,3aS)-6-[6-[(1R,5S)-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;N-[[(3S,3aS)-6-[6-[(1S,5R)-6-isocyano-3-propanoyl-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;N,N-diethylethanamine;propanoyl chloride
CID 160724000
(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
N-[[(3S,3aR)-6-[6-(2,4-dimethylimidazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 59243357
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1.
What is the InChIKey of 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?
The InChIKey is JOQNDDPTFYRWAW-VNSXLPDTSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-14(32)28-10-22-21-8-17-7-15(3-5-20(17)31(21)25(34)36-22)16-4-6-23(29-9-16)26(13-27)18-11-30(12-19(18)26)24(33)35-2/h3-7,9,18-19,21-22H,8,10-12H2,1-2H3,(H,28,32)/t18-,19+,21-,22-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.52 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67970058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).