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

C36H40N4O5 — CID 126601996

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nccc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)n1
InChIInChI=1S/C36H40N4O5/c1-21-30(25-9-10-27-20-40(16-14-23(27)18-25)29-13-15-37-35(39-29)43-6)32(26-11-12-28-24(19-26)8-7-17-44-28)31(22(2)38-21)33(34(41)42)45-36(3,4)5/h9-13,15,18-19,33H,7-8,14,16-17,20H2,1-6H3,(H,41,42)/t33-/m0/s1
InChIKeyROEIBTGOUPBTCL-XIFFEERXSA-N
MW608.74 g/mol
LogP6.66
Rot. Bonds7

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601996) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601996
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nccc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)n1
InChIInChI=1S/C36H40N4O5/c1-21-30(25-9-10-27-20-40(16-14-23(27)18-25)29-13-15-37-35(39-29)43-6)32(26-11-12-28-24(19-26)8-7-17-44-28)31(22(2)38-21)33(34(41)42)45-36(3,4)5/h9-13,15,18-19,33H,7-8,14,16-17,20H2,1-6H3,(H,41,42)/t33-/m0/s1
InChIKeyROEIBTGOUPBTCL-XIFFEERXSA-N
XLogP6.66
TPSA106.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601996) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1nccc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)n1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ROEIBTGOUPBTCL-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-21-30(25-9-10-27-20-40(16-14-23(27)18-25)29-13-15-37-35(39-29)43-6)32(26-11-12-28-24(19-26)8-7-17-44-28)31(22(2)38-21)33(34(41)42)45-36(3,4)5/h9-13,15,18-19,33H,7-8,14,16-17,20H2,1-6H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 608.74 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).