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

C34H39FN2O5 — CID 129187854

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cn1
InChIInChI=1S/C34H39FN2O5/c1-18-10-11-22(16-36-18)32(38)37-13-12-23-20(3)29(31(33(39)40)42-34(5,6)7)28(21(4)26(23)17-37)25-15-27(35)30-24(19(25)2)9-8-14-41-30/h10-11,15-16,31H,8-9,12-14,17H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyAPHWWMYSPASGKV-HKBQPEDESA-N
MW574.69 g/mol
LogP6.59
Rot. Bonds5

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187854) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187854
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cn1
InChIInChI=1S/C34H39FN2O5/c1-18-10-11-22(16-36-18)32(38)37-13-12-23-20(3)29(31(33(39)40)42-34(5,6)7)28(21(4)26(23)17-37)25-15-27(35)30-24(19(25)2)9-8-14-41-30/h10-11,15-16,31H,8-9,12-14,17H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyAPHWWMYSPASGKV-HKBQPEDESA-N
XLogP6.59
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-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 (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187854) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cn1.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is APHWWMYSPASGKV-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-18-10-11-22(16-36-18)32(38)37-13-12-23-20(3)29(31(33(39)40)42-34(5,6)7)28(21(4)26(23)17-37)25-15-27(35)30-24(19(25)2)9-8-14-41-30/h10-11,15-16,31H,8-9,12-14,17H2,1-7H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 574.69 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).