4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C34H36N6O4S — CID 70224714

IUPAC4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCCS(=O)(=O)N1C2CCC1CC(CN1C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC1=CC(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C34H36N6O4S/c1-2-45(43,44)40-29-7-8-30(40)18-27(17-29)23-39-32(19-31(41)28-5-3-26(22-35)4-6-28)38-34(33(39)42,20-24-9-13-36-14-10-24)21-25-11-15-37-16-12-25/h3-6,9-16,19,27,29-30,38H,2,7-8,17-18,20-21,23H2,1H3
InChIKeyLEMDSFMWLDIXDR-UHFFFAOYSA-N
MW624.77 g/mol
LogP3.62
Rot. Bonds10

About 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70224714) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70224714
Molecular FormulaC34H36N6O4S
Molecular Weight624.77 g/mol
Exact Mass624.25
IUPAC Name4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCCS(=O)(=O)N1C2CCC1CC(CN1C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC1=CC(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C34H36N6O4S/c1-2-45(43,44)40-29-7-8-30(40)18-27(17-29)23-39-32(19-31(41)28-5-3-26(22-35)4-6-28)38-34(33(39)42,20-24-9-13-36-14-10-24)21-25-11-15-37-16-12-25/h3-6,9-16,19,27,29-30,38H,2,7-8,17-18,20-21,23H2,1H3
InChIKeyLEMDSFMWLDIXDR-UHFFFAOYSA-N
XLogP3.62
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70224714) is 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is CCS(=O)(=O)N1C2CCC1CC(CN1C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC1=CC(=O)c1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is LEMDSFMWLDIXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-2-45(43,44)40-29-7-8-30(40)18-27(17-29)23-39-32(19-31(41)28-5-3-26(22-35)4-6-28)38-34(33(39)42,20-24-9-13-36-14-10-24)21-25-11-15-37-16-12-25/h3-6,9-16,19,27,29-30,38H,2,7-8,17-18,20-21,23H2,1H3.
What are the key properties of 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 624.77 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70224714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).