3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C26H28N2O6 — CID 143054917

IUPAC3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCc3c(OCCc4ncoc4C)ccc(CCC(=O)O)c3C2)c1
InChIInChI=1S/C26H28N2O6/c1-17-23(27-16-34-17)11-13-33-24-8-6-18(7-9-25(29)30)22-15-28(12-10-21(22)24)26(31)19-4-3-5-20(14-19)32-2/h3-6,8,14,16H,7,9-13,15H2,1-2H3,(H,29,30)
InChIKeyNVSMQEPHNXHPTC-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.83
Rot. Bonds9

About 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 143054917) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID143054917
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCc3c(OCCc4ncoc4C)ccc(CCC(=O)O)c3C2)c1
InChIInChI=1S/C26H28N2O6/c1-17-23(27-16-34-17)11-13-33-24-8-6-18(7-9-25(29)30)22-15-28(12-10-21(22)24)26(31)19-4-3-5-20(14-19)32-2/h3-6,8,14,16H,7,9-13,15H2,1-2H3,(H,29,30)
InChIKeyNVSMQEPHNXHPTC-UHFFFAOYSA-N
XLogP3.83
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(3-methoxyphenyl)methanone
CID 69267728
3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 143054879
3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 11352778
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-methoxyphenyl)methanone
CID 112536701
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
CID 119182562
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
(3-methoxyphenyl)-(3-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)methanone
CID 24731407
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
CID 154915813

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 143054917) is 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is COc1cccc(C(=O)N2CCc3c(OCCc4ncoc4C)ccc(CCC(=O)O)c3C2)c1.
What is the InChIKey of 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is NVSMQEPHNXHPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17-23(27-16-34-17)11-13-33-24-8-6-18(7-9-25(29)30)22-15-28(12-10-21(22)24)26(31)19-4-3-5-20(14-19)32-2/h3-6,8,14,16H,7,9-13,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 464.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxybenzoyl)-5-[2-(5-methyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 143054917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).