N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide

C28H26N4O3 — CID 56601540

IUPACN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)cc2C1
InChIInChI=1S/C28H26N4O3/c1-32-12-11-20-9-10-25(14-24(20)17-32)31-28(34)23-4-2-3-19(13-23)15-30-27(33)22-7-5-21(6-8-22)26-16-29-18-35-26/h2-10,13-14,16,18H,11-12,15,17H2,1H3,(H,30,33)(H,31,34)
InChIKeyQBAFHMSHHDBBRB-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.51
Rot. Bonds6

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide (PubChem CID 56601540) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
PubChem CID56601540
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)cc2C1
InChIInChI=1S/C28H26N4O3/c1-32-12-11-20-9-10-25(14-24(20)17-32)31-28(34)23-4-2-3-19(13-23)15-30-27(33)22-7-5-21(6-8-22)26-16-29-18-35-26/h2-10,13-14,16,18H,11-12,15,17H2,1H3,(H,30,33)(H,31,34)
InChIKeyQBAFHMSHHDBBRB-UHFFFAOYSA-N
XLogP4.51
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide (CID 56601540) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)cc2C1.
What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is QBAFHMSHHDBBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-32-12-11-20-9-10-25(14-24(20)17-32)31-28(34)23-4-2-3-19(13-23)15-30-27(33)22-7-5-21(6-8-22)26-16-29-18-35-26/h2-10,13-14,16,18H,11-12,15,17H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 56601540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).