2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H35NO4 — CID 129187780

IUPAC2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCNC3)ccc2c1CCCO2
InChIInChI=1S/C27H35NO4/c1-15-19-8-7-13-31-22(19)10-9-20(15)23-17(3)21-14-28-12-11-18(21)16(2)24(23)25(26(29)30)32-27(4,5)6/h9-10,25,28H,7-8,11-14H2,1-6H3,(H,29,30)
InChIKeyIPSXWUUQTNGLQK-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.19
Rot. Bonds4

About 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187780) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187780
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCNC3)ccc2c1CCCO2
InChIInChI=1S/C27H35NO4/c1-15-19-8-7-13-31-22(19)10-9-20(15)23-17(3)21-14-28-12-11-18(21)16(2)24(23)25(26(29)30)32-27(4,5)6/h9-10,25,28H,7-8,11-14H2,1-6H3,(H,29,30)
InChIKeyIPSXWUUQTNGLQK-UHFFFAOYSA-N
XLogP5.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187780) is 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCNC3)ccc2c1CCCO2.
What is the InChIKey of 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IPSXWUUQTNGLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-15-19-8-7-13-31-22(19)10-9-20(15)23-17(3)21-14-28-12-11-18(21)16(2)24(23)25(26(29)30)32-27(4,5)6/h9-10,25,28H,7-8,11-14H2,1-6H3,(H,29,30).
What are the key properties of 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).