4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide

C31H36N2O4 — CID 143272038

IUPAC4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide
SMILESCCOC1CCC(C(=O)CCC(=O)Nc2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1OCC
InChIInChI=1S/C31H36N2O4/c1-3-36-28-17-15-24(20-29(28)37-4-2)27(34)16-18-31(35)33-30-21-25(22-11-7-5-8-12-22)19-26(32-30)23-13-9-6-10-14-23/h5-14,19,21,24,28-29H,3-4,15-18,20H2,1-2H3,(H,32,33,35)
InChIKeyVDSZTTUBAJHZGF-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.31
Rot. Bonds11

About 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide

4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide (PubChem CID 143272038) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide
PubChem CID143272038
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide
SMILESCCOC1CCC(C(=O)CCC(=O)Nc2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1OCC
InChIInChI=1S/C31H36N2O4/c1-3-36-28-17-15-24(20-29(28)37-4-2)27(34)16-18-31(35)33-30-21-25(22-11-7-5-8-12-22)19-26(32-30)23-13-9-6-10-14-23/h5-14,19,21,24,28-29H,3-4,15-18,20H2,1-2H3,(H,32,33,35)
InChIKeyVDSZTTUBAJHZGF-UHFFFAOYSA-N
XLogP6.31
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide (CID 143272038) is 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide is CCOC1CCC(C(=O)CCC(=O)Nc2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1OCC.
What is the InChIKey of 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide?
The InChIKey is VDSZTTUBAJHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-36-28-17-15-24(20-29(28)37-4-2)27(34)16-18-31(35)33-30-21-25(22-11-7-5-8-12-22)19-26(32-30)23-13-9-6-10-14-23/h5-14,19,21,24,28-29H,3-4,15-18,20H2,1-2H3,(H,32,33,35).
What are the key properties of 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide?
4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide has a molecular weight of 500.64 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxycyclohexyl)-N-(4,6-diphenyl-2-pyridinyl)-4-oxobutanamide is sourced from PubChem (CID 143272038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).