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

C34H36N8O4S — CID 70225394

IUPAC4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCN1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1
InChIInChI=1S/C34H36N8O4S/c1-39-14-16-40(17-15-39)47(45,46)41-22-28-29(23-41)32(28)42-31(18-30(43)27-4-2-26(21-35)3-5-27)38-34(33(42)44,19-24-6-10-36-11-7-24)20-25-8-12-37-13-9-25/h2-13,18,28-29,32,38H,14-17,19-20,22-23H2,1H3/b31-18+/t28-,29+,32?
InChIKeyOVZFHOMPMZJOEF-ADXTWWTJSA-N
MW652.78 g/mol
LogP1.45
Rot. Bonds9

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

4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70225394) has the molecular formula C34H36N8O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70225394
Molecular FormulaC34H36N8O4S
Molecular Weight652.78 g/mol
Exact Mass652.26
IUPAC Name4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCN1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1
InChIInChI=1S/C34H36N8O4S/c1-39-14-16-40(17-15-39)47(45,46)41-22-28-29(23-41)32(28)42-31(18-30(43)27-4-2-26(21-35)3-5-27)38-34(33(42)44,19-24-6-10-36-11-7-24)20-25-8-12-37-13-9-25/h2-13,18,28-29,32,38H,14-17,19-20,22-23H2,1H3/b31-18+/t28-,29+,32?
InChIKeyOVZFHOMPMZJOEF-ADXTWWTJSA-N
XLogP1.45
TPSA142.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70225394) is 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is CN1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1.
What is the InChIKey of 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is OVZFHOMPMZJOEF-ADXTWWTJSA-N. The full InChI is InChI=1S/C34H36N8O4S/c1-39-14-16-40(17-15-39)47(45,46)41-22-28-29(23-41)32(28)42-31(18-30(43)27-4-2-26(21-35)3-5-27)38-34(33(42)44,19-24-6-10-36-11-7-24)20-25-8-12-37-13-9-25/h2-13,18,28-29,32,38H,14-17,19-20,22-23H2,1H3/b31-18+/t28-,29+,32?.
What are the key properties of 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 652.78 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-[(1S,5R)-3-(4-methylpiperazin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70225394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).