N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide

C26H29N3O3 — CID 86938667

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)NCCCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-8-10-21(11-9-19)23-17-28-25(32-23)13-12-24(30)27-15-4-7-26(31)29-16-14-20-5-2-3-6-22(20)18-29/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,27,30)
InChIKeyIICPWAYSIQGLIW-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.06
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 86938667) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID86938667
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)NCCCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-8-10-21(11-9-19)23-17-28-25(32-23)13-12-24(30)27-15-4-7-26(31)29-16-14-20-5-2-3-6-22(20)18-29/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,27,30)
InChIKeyIICPWAYSIQGLIW-UHFFFAOYSA-N
XLogP4.06
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 35161959
5-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]pentanoic acid
CID 119235078
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 86938678
N-[2-(methylamino)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119499834
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 18152603
N-(3-methoxypropyl)-2-[4-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55685915
3-(5-phenyl-1,3-oxazol-2-yl)-N-(3-piperazin-1-ylpropyl)propanamide;dihydrochloride
CID 119391777
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide
CID 55715690
N-[2-(ethylamino)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119504510
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 18136013
N-(2-amino-2-methylpropyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119625668
N-(4-phenylbutyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 18138486

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide (CID 86938667) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide is Cc1ccc(-c2cnc(CCC(=O)NCCCC(=O)N3CCc4ccccc4C3)o2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is IICPWAYSIQGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19-8-10-21(11-9-19)23-17-28-25(32-23)13-12-24(30)27-15-4-7-26(31)29-16-14-20-5-2-3-6-22(20)18-29/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,27,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 431.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 86938667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).