2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one

C34H37N5O4 — CID 67655825

IUPAC2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one
SMILESCC1CCC2(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)NC3=CC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2(C)C
InChIInChI=1S/C34H37N5O4/c1-23-8-13-33(21-28(23)32(33,2)3)22-38-30(18-29(40)26-4-6-27(7-5-26)39(42)43)37-34(31(38)41,19-24-9-14-35-15-10-24)20-25-11-16-36-17-12-25/h4-7,9-12,14-18,23,28,37H,8,13,19-22H2,1-3H3
InChIKeyVVYGDSQNDVZHMK-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.53
Rot. Bonds9

About 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one

2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one (PubChem CID 67655825) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one
PubChem CID67655825
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one
SMILESCC1CCC2(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)NC3=CC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2(C)C
InChIInChI=1S/C34H37N5O4/c1-23-8-13-33(21-28(23)32(33,2)3)22-38-30(18-29(40)26-4-6-27(7-5-26)39(42)43)37-34(31(38)41,19-24-9-14-35-15-10-24)20-25-11-16-36-17-12-25/h4-7,9-12,14-18,23,28,37H,8,13,19-22H2,1-3H3
InChIKeyVVYGDSQNDVZHMK-UHFFFAOYSA-N
XLogP5.53
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one?
The IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one (CID 67655825) is 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one?
The canonical SMILES for 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one is CC1CCC2(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)NC3=CC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2(C)C.
What is the InChIKey of 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one?
The InChIKey is VVYGDSQNDVZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-23-8-13-33(21-28(23)32(33,2)3)22-38-30(18-29(40)26-4-6-27(7-5-26)39(42)43)37-34(31(38)41,19-24-9-14-35-15-10-24)20-25-11-16-36-17-12-25/h4-7,9-12,14-18,23,28,37H,8,13,19-22H2,1-3H3.
What are the key properties of 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one?
2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one has a molecular weight of 579.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)-2-oxoethylidene]-5,5-bis(pyridin-4-ylmethyl)-3-[(4,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 67655825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).