3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

C37H54N10O4 — CID 159183263

About 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 159183263) has the molecular formula C37H54N10O4 and a molecular weight of 702.91 g/mol. Its IUPAC name is 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 159183263
• Molecular Formula: C37H54N10O4
• Molecular Weight: 702.91 g/mol
• Exact Mass: 702.43
• IUPAC Name: 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: C#C[C@H]1CC[C@@H](C#N)N1C(=O)C(N)C1CC2CCC(C1)N2C(=O)N(C)C.CN(C)C(=O)N1C2CCC1CC(C(N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2
• InChI: InChI=1S/C19H27N5O2.C18H27N5O2/c1-4-13-5-8-16(11-20)23(13)18(25)17(21)12-9-14-6-7-15(10-12)24(14)19(26)22(2)3;1-21(2)18(25)22-12-3-4-13(22)7-11(6-12)16(20)17(24)23-14(9-19)5-10-8-15(10)23/h1,12-17H,5-10,21H2,2-3H3;10-16H,3-8,20H2,1-2H3/t12?,13-,14?,15?,16-,17?;10-,11?,12?,13?,14+,15+,16?/m01/s1
• InChIKey: KNDZRHGDZKCCJV-HPXWKUOASA-N
• XLogP: 1.51
• TPSA: 187.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 159183263) is 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is C#C[C@H]1CC[C@@H](C#N)N1C(=O)C(N)C1CC2CCC(C1)N2C(=O)N(C)C.CN(C)C(=O)N1C2CCC1CC(C(N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.

What is the InChIKey of 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is KNDZRHGDZKCCJV-HPXWKUOASA-N. The full InChI is InChI=1S/C19H27N5O2.C18H27N5O2/c1-4-13-5-8-16(11-20)23(13)18(25)17(21)12-9-14-6-7-15(10-12)24(14)19(26)22(2)3;1-21(2)18(25)22-12-3-4-13(22)7-11(6-12)16(20)17(24)23-14(9-19)5-10-8-15(10)23/h1,12-17H,5-10,21H2,2-3H3;10-16H,3-8,20H2,1-2H3/t12?,13-,14?,15?,16-,17?;10-,11?,12?,13?,14+,15+,16?/m01/s1.

What are the key properties of 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?

3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 702.91 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 159183263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).