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

C60H70ClN11O8 — CID 160724000

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-[(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

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 (PubChem CID 160724000) has the molecular formula C60H70ClN11O8 and a molecular weight of 1108.74 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-[(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160724000
• Molecular Formula: C60H70ClN11O8
• Molecular Weight: 1108.74 g/mol
• Exact Mass: 1107.51
• IUPAC Name: 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
• SMILES: CCC(=O)Cl.CCN(CC)CC.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CN(C(=O)CC)C[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
• InChI: InChI=1S/C27H27N5O4.C24H23N5O3.C6H15N.C3H5ClO/c1-4-25(34)31-13-19-20(14-31)27(19,28-3)24-8-6-17(11-30-24)16-5-7-21-18(9-16)10-22-23(12-29-15(2)33)36-26(35)32(21)22;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;1-4-7(5-2)6-3;1-2-3(4)5/h5-9,11,19-20,22-23H,4,10,12-14H2,1-2H3,(H,29,33);3-7,9,17-18,20-21,26H,8,10-12H2,1H3,(H,27,30);4-6H2,1-3H3;2H2,1H3/t19-,20+,22-,23-,27?;17-,18+,20-,21-,24?;;/m00../s1
• InChIKey: RTLSEQWTGKZAPM-LQGMAVEKSA-N
• XLogP: 7.36
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-[(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?

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-[(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) 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-[(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.

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-[(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?

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-[(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 is CCC(=O)Cl.CCN(CC)CC.[C-]#[N+]C1(c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](CNC(C)=O)OC(=O)N43)cn2)[C@@H]2CN(C(=O)CC)C[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-[(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?

The InChIKey is RTLSEQWTGKZAPM-LQGMAVEKSA-N. The full InChI is InChI=1S/C27H27N5O4.C24H23N5O3.C6H15N.C3H5ClO/c1-4-25(34)31-13-19-20(14-31)27(19,28-3)24-8-6-17(11-30-24)16-5-7-21-18(9-16)10-22-23(12-29-15(2)33)36-26(35)32(21)22;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;1-4-7(5-2)6-3;1-2-3(4)5/h5-9,11,19-20,22-23H,4,10,12-14H2,1-2H3,(H,29,33);3-7,9,17-18,20-21,26H,8,10-12H2,1H3,(H,27,30);4-6H2,1-3H3;2H2,1H3/t19-,20+,22-,23-,27?;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-[(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?

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 has a molecular weight of 1108.74 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(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 is sourced from PubChem (CID 160724000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).