4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile

C35H37N5O2 — CID 70019299

IUPAC4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC2=CC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C35H37N5O2/c1-23-28(16-29-17-30(23)34(29,2)3)22-40-32(18-31(41)27-6-4-26(21-36)5-7-27)39-35(33(40)42,19-24-8-12-37-13-9-24)20-25-10-14-38-15-11-25/h4-15,18,23,28-30,39H,16-17,19-20,22H2,1-3H3
InChIKeyKUSOTJDEOIJCRU-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.35
Rot. Bonds8

About 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70019299) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70019299
Molecular FormulaC35H37N5O2
Molecular Weight559.71 g/mol
Exact Mass559.29
IUPAC Name4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC2=CC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C35H37N5O2/c1-23-28(16-29-17-30(23)34(29,2)3)22-40-32(18-31(41)27-6-4-26(21-36)5-7-27)39-35(33(40)42,19-24-8-12-37-13-9-24)20-25-10-14-38-15-11-25/h4-15,18,23,28-30,39H,16-17,19-20,22H2,1-3H3
InChIKeyKUSOTJDEOIJCRU-UHFFFAOYSA-N
XLogP5.35
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70019299) is 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is CC1C(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)NC2=CC(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C.
What is the InChIKey of 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is KUSOTJDEOIJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2/c1-23-28(16-29-17-30(23)34(29,2)3)22-40-32(18-31(41)27-6-4-26(21-36)5-7-27)39-35(33(40)42,19-24-8-12-37-13-9-24)20-25-10-14-38-15-11-25/h4-15,18,23,28-30,39H,16-17,19-20,22H2,1-3H3.
What are the key properties of 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 559.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70019299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).