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

C26H25N5O5 — CID 71064391

IUPACN-[[(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
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(C#N)C6CN(C(=O)CO)CC65)nc4)cc3C[C@@H]12
InChIInChI=1S/C26H25N5O5/c1-14(33)28-9-22-21-7-17-6-15(2-4-20(17)31(21)25(35)36-22)16-3-5-23(29-8-16)26(13-27)18-10-30(11-19(18)26)24(34)12-32/h2-6,8,18-19,21-22,32H,7,9-12H2,1H3,(H,28,33)/t18?,19?,21-,22-,26?/m0/s1
InChIKeyQONSJWUJULTKSJ-JGYXEGTMSA-N
MW487.52 g/mol
LogP0.98
Rot. Bonds5

About 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

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 (PubChem CID 71064391) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID71064391
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(C#N)C6CN(C(=O)CO)CC65)nc4)cc3C[C@@H]12
InChIInChI=1S/C26H25N5O5/c1-14(33)28-9-22-21-7-17-6-15(2-4-20(17)31(21)25(35)36-22)16-3-5-23(29-8-16)26(13-27)18-10-30(11-19(18)26)24(34)12-32/h2-6,8,18-19,21-22,32H,7,9-12H2,1H3,(H,28,33)/t18?,19?,21-,22-,26?/m0/s1
InChIKeyQONSJWUJULTKSJ-JGYXEGTMSA-N
XLogP0.98
TPSA135.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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)-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
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
(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
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(C#N)C6CN(C(=O)CO)CC65)nc4)cc3C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QONSJWUJULTKSJ-JGYXEGTMSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-14(33)28-9-22-21-7-17-6-15(2-4-20(17)31(21)25(35)36-22)16-3-5-23(29-8-16)26(13-27)18-10-30(11-19(18)26)24(34)12-32/h2-6,8,18-19,21-22,32H,7,9-12H2,1H3,(H,28,33)/t18?,19?,21-,22-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.52 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71064391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).