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

C49H47N9O6 — CID 159411469

IUPACN-[[(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
SMILES[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CCC[C@@H]21.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C25H24N4O3.C24H23N5O3/c1-14(30)27-13-22-21-11-17-10-15(6-8-20(17)29(21)24(31)32-22)16-7-9-23(28-12-16)25(26-2)18-4-3-5-19(18)25;1-13(30)27-12-21-20-8-16-7-14(3-5-19(16)29(20)23(31)32-21)15-4-6-22(28-9-15)24(25-2)17-10-26-11-18(17)24/h6-10,12,18-19,21-22H,3-5,11,13H2,1H3,(H,27,30);3-7,9,17-18,20-21,26H,8,10-12H2,1H3,(H,27,30)/t18-,19+,21-,22-,25?;17-,18+,20-,21-,24?/m00/s1
InChIKeyLOPZCXCARMVDIX-AIAHULDXSA-N
MW857.97 g/mol
LogP5.78
Rot. Bonds8

About 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

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 (PubChem CID 159411469) has the molecular formula C49H47N9O6 and a molecular weight of 857.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID159411469
Molecular FormulaC49H47N9O6
Molecular Weight857.97 g/mol
Exact Mass857.36
IUPAC NameN-[[(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
SMILES[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CCC[C@@H]21.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C25H24N4O3.C24H23N5O3/c1-14(30)27-13-22-21-11-17-10-15(6-8-20(17)29(21)24(31)32-22)16-7-9-23(28-12-16)25(26-2)18-4-3-5-19(18)25;1-13(30)27-12-21-20-8-16-7-14(3-5-19(16)29(20)23(31)32-21)15-4-6-22(28-9-15)24(25-2)17-10-26-11-18(17)24/h6-10,12,18-19,21-22H,3-5,11,13H2,1H3,(H,27,30);3-7,9,17-18,20-21,26H,8,10-12H2,1H3,(H,27,30)/t18-,19+,21-,22-,25?;17-,18+,20-,21-,24?/m00/s1
InChIKeyLOPZCXCARMVDIX-AIAHULDXSA-N
XLogP5.78
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.97
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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)-3,6-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
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
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)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CCC[C@@H]21.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is LOPZCXCARMVDIX-AIAHULDXSA-N. The full InChI is InChI=1S/C25H24N4O3.C24H23N5O3/c1-14(30)27-13-22-21-11-17-10-15(6-8-20(17)29(21)24(31)32-22)16-7-9-23(28-12-16)25(26-2)18-4-3-5-19(18)25;1-13(30)27-12-21-20-8-16-7-14(3-5-19(16)29(20)23(31)32-21)15-4-6-22(28-9-15)24(25-2)17-10-26-11-18(17)24/h6-10,12,18-19,21-22H,3-5,11,13H2,1H3,(H,27,30);3-7,9,17-18,20-21,26H,8,10-12H2,1H3,(H,27,30)/t18-,19+,21-,22-,25?;17-,18+,20-,21-,24?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 857.97 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159411469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).