4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C34H35N7O4S — CID 70225467

About 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70225467) has the molecular formula C34H35N7O4S and a molecular weight of 637.77 g/mol. Its IUPAC name is 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
• PubChem CID: 70225467
• Molecular Formula: C34H35N7O4S
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.25
• IUPAC Name: 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
• SMILES: N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C2[C@H]3CN(S(=O)(=O)N4CCCCC4)C[C@@H]23)cc1
• InChI: InChI=1S/C34H35N7O4S/c35-21-26-4-6-27(7-5-26)30(42)18-31-38-34(19-24-8-12-36-13-9-24,20-25-10-14-37-15-11-25)33(43)41(31)32-28-22-40(23-29(28)32)46(44,45)39-16-2-1-3-17-39/h4-15,18,28-29,32,38H,1-3,16-17,19-20,22-23H2/b31-18+/t28-,29+,32?
• InChIKey: AMGRNGXODQPFCC-ADXTWWTJSA-N
• XLogP: 2.69
• TPSA: 139.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The IUPAC name of 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70225467) is 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

What is the SMILES notation for 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The canonical SMILES for 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C2[C@H]3CN(S(=O)(=O)N4CCCCC4)C[C@@H]23)cc1.

What is the InChIKey of 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

The InChIKey is AMGRNGXODQPFCC-ADXTWWTJSA-N. The full InChI is InChI=1S/C34H35N7O4S/c35-21-26-4-6-27(7-5-26)30(42)18-31-38-34(19-24-8-12-36-13-9-24,20-25-10-14-37-15-11-25)33(43)41(31)32-28-22-40(23-29(28)32)46(44,45)39-16-2-1-3-17-39/h4-15,18,28-29,32,38H,1-3,16-17,19-20,22-23H2/b31-18+/t28-,29+,32?.

What are the key properties of 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?

4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 637.77 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[5-oxo-1-[(1S,5R)-3-piperidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70225467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).