2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid

C33H41FN2O6 — CID 129194927

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H41FN2O6/c1-18-22-8-7-13-41-31(22)27(34)14-24(18)30-20(3)26-17-36(28(37)15-23(26)19(2)25(30)16-29(38)39)21-9-11-35(12-10-21)32(40)42-33(4,5)6/h14,21H,7-13,15-17H2,1-6H3,(H,38,39)
InChIKeyCKDVWJJHRSOMFF-UHFFFAOYSA-N
MW580.70 g/mol
LogP5.65
Rot. Bonds4

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid (PubChem CID 129194927) has the molecular formula C33H41FN2O6 and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
PubChem CID129194927
Molecular FormulaC33H41FN2O6
Molecular Weight580.70 g/mol
Exact Mass580.29
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H41FN2O6/c1-18-22-8-7-13-41-31(22)27(34)14-24(18)30-20(3)26-17-36(28(37)15-23(26)19(2)25(30)16-29(38)39)21-9-11-35(12-10-21)32(40)42-33(4,5)6/h14,21H,7-13,15-17H2,1-6H3,(H,38,39)
InChIKeyCKDVWJJHRSOMFF-UHFFFAOYSA-N
XLogP5.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid (CID 129194927) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
The InChIKey is CKDVWJJHRSOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O6/c1-18-22-8-7-13-41-31(22)27(34)14-24(18)30-20(3)26-17-36(28(37)15-23(26)19(2)25(30)16-29(38)39)21-9-11-35(12-10-21)32(40)42-33(4,5)6/h14,21H,7-13,15-17H2,1-6H3,(H,38,39).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid?
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid has a molecular weight of 580.70 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid is sourced from PubChem (CID 129194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).