4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide

C26H26N4O3 — CID 140933967

IUPAC4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide
SMILESCC1(C)ON=C(c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)C1=O
InChIInChI=1S/C26H26N4O3/c1-26(2)23(31)22(29-33-26)18-9-11-19(12-10-18)25(32)30(20-7-5-14-27-16-20)24-21-8-4-3-6-17(21)13-15-28-24/h3-4,6,8-13,15,20,27H,5,7,14,16H2,1-2H3/t20-/m1/s1
InChIKeyLNLXMMYRVLEDTH-HXUWFJFHSA-N
MW442.52 g/mol
LogP3.72
Rot. Bonds4

About 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide

4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 140933967) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID140933967
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide
SMILESCC1(C)ON=C(c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)C1=O
InChIInChI=1S/C26H26N4O3/c1-26(2)23(31)22(29-33-26)18-9-11-19(12-10-18)25(32)30(20-7-5-14-27-16-20)24-21-8-4-3-6-17(21)13-15-28-24/h3-4,6,8-13,15,20,27H,5,7,14,16H2,1-2H3/t20-/m1/s1
InChIKeyLNLXMMYRVLEDTH-HXUWFJFHSA-N
XLogP3.72
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide (CID 140933967) is 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide is CC1(C)ON=C(c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)C1=O.
What is the InChIKey of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is LNLXMMYRVLEDTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(2)23(31)22(29-33-26)18-9-11-19(12-10-18)25(32)30(20-7-5-14-27-16-20)24-21-8-4-3-6-17(21)13-15-28-24/h3-4,6,8-13,15,20,27H,5,7,14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide?
4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 140933967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).