N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide

C26H31N3O4 — CID 86897016

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)CCc1nc(C)c(-c3ccccc3)o1)CC2
InChIInChI=1S/C26H31N3O4/c1-18-26(19-7-5-4-6-8-19)33-25(28-18)10-9-24(30)27-12-14-29-13-11-20-15-22(31-2)23(32-3)16-21(20)17-29/h4-8,15-16H,9-14,17H2,1-3H3,(H,27,30)
InChIKeyGREBOMFDYHIZIM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.77
Rot. Bonds9

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide (PubChem CID 86897016) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
PubChem CID86897016
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)CCc1nc(C)c(-c3ccccc3)o1)CC2
InChIInChI=1S/C26H31N3O4/c1-18-26(19-7-5-4-6-8-19)33-25(28-18)10-9-24(30)27-12-14-29-13-11-20-15-22(31-2)23(32-3)16-21(20)17-29/h4-8,15-16H,9-14,17H2,1-3H3,(H,27,30)
InChIKeyGREBOMFDYHIZIM-UHFFFAOYSA-N
XLogP3.77
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446392
N-(2-aminoethyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 119383262
3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 30534634
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 18152603
2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 87008728
3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)-N-pyrrolidin-3-ylpropanamide
CID 119451162
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 120944811
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 75490504
N-(3-amino-2-methylpropyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 119996718
N-(2-cyclopentyl-2-hydroxyethyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 111425792
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851570

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide (CID 86897016) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide is COc1cc2c(cc1OC)CN(CCNC(=O)CCc1nc(C)c(-c3ccccc3)o1)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The InChIKey is GREBOMFDYHIZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-26(19-7-5-4-6-8-19)33-25(28-18)10-9-24(30)27-12-14-29-13-11-20-15-22(31-2)23(32-3)16-21(20)17-29/h4-8,15-16H,9-14,17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide has a molecular weight of 449.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide is sourced from PubChem (CID 86897016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).