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

C36H41N5O4 — CID 126601955

IUPAC(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(N)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)nc(C)n1
InChIInChI=1S/C36H41N5O4/c1-20-16-29(40-22(3)38-20)41-14-13-23-17-26(9-10-27(23)19-41)32-31(25-11-12-28-24(18-25)8-7-15-44-28)30(21(2)39-34(32)37)33(35(42)43)45-36(4,5)6/h9-12,16-18,33H,7-8,13-15,19H2,1-6H3,(H2,37,39)(H,42,43)/t33-/m0/s1
InChIKeyOTRRFXMVRCFMBV-XIFFEERXSA-N
MW607.76 g/mol
LogP6.54
Rot. Bonds6

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

(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601955) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601955
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(N)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)nc(C)n1
InChIInChI=1S/C36H41N5O4/c1-20-16-29(40-22(3)38-20)41-14-13-23-17-26(9-10-27(23)19-41)32-31(25-11-12-28-24(18-25)8-7-15-44-28)30(21(2)39-34(32)37)33(35(42)43)45-36(4,5)6/h9-12,16-18,33H,7-8,13-15,19H2,1-6H3,(H2,37,39)(H,42,43)/t33-/m0/s1
InChIKeyOTRRFXMVRCFMBV-XIFFEERXSA-N
XLogP6.54
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-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-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601955) is (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(N2CCc3cc(-c4c(N)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)nc(C)n1.
What is the InChIKey of (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OTRRFXMVRCFMBV-XIFFEERXSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-20-16-29(40-22(3)38-20)41-14-13-23-17-26(9-10-27(23)19-41)32-31(25-11-12-28-24(18-25)8-7-15-44-28)30(21(2)39-34(32)37)33(35(42)43)45-36(4,5)6/h9-12,16-18,33H,7-8,13-15,19H2,1-6H3,(H2,37,39)(H,42,43)/t33-/m0/s1.
What are the key properties of (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 607.76 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).