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

C36H39FN4O4 — CID 126602020

IUPAC(2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C36H39FN4O4/c1-20-14-29(39-19-38-20)41-12-11-23-15-24(9-10-26(23)18-41)30-21(2)40-22(3)31(34(35(42)43)45-36(4,5)6)32(30)27-16-25-8-7-13-44-33(25)28(37)17-27/h9-10,14-17,19,34H,7-8,11-13,18H2,1-6H3,(H,42,43)/t34-/m0/s1
InChIKeyWGSYUINWBNJWPK-UMSFTDKQSA-N
MW610.73 g/mol
LogP7.10
Rot. Bonds6

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

(2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602020) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126602020
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Name(2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C36H39FN4O4/c1-20-14-29(39-19-38-20)41-12-11-23-15-24(9-10-26(23)18-41)30-21(2)40-22(3)31(34(35(42)43)45-36(4,5)6)32(30)27-16-25-8-7-13-44-33(25)28(37)17-27/h9-10,14-17,19,34H,7-8,11-13,18H2,1-6H3,(H,42,43)/t34-/m0/s1
InChIKeyWGSYUINWBNJWPK-UMSFTDKQSA-N
XLogP7.10
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-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-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602020) is (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WGSYUINWBNJWPK-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-20-14-29(39-19-38-20)41-12-11-23-15-24(9-10-26(23)18-41)30-21(2)40-22(3)31(34(35(42)43)45-36(4,5)6)32(30)27-16-25-8-7-13-44-33(25)28(37)17-27/h9-10,14-17,19,34H,7-8,11-13,18H2,1-6H3,(H,42,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 610.73 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).