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

C35H39N5O5 — CID 126601876

IUPAC(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nccc(N2CCc3cc(-c4c(N)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)n1
InChIInChI=1S/C35H39N5O5/c1-20-28(31(33(41)42)45-35(2,3)4)29(23-10-11-26-22(18-23)7-6-16-44-26)30(32(36)38-20)24-8-9-25-19-40(15-13-21(25)17-24)27-12-14-37-34(39-27)43-5/h8-12,14,17-18,31H,6-7,13,15-16,19H2,1-5H3,(H2,36,38)(H,41,42)/t31-/m0/s1
InChIKeyDEFRTXXSQHIIIU-HKBQPEDESA-N
MW609.73 g/mol
LogP5.93
Rot. Bonds7

About (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-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-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601876) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-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-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601876
Molecular FormulaC35H39N5O5
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC Name(2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nccc(N2CCc3cc(-c4c(N)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)n1
InChIInChI=1S/C35H39N5O5/c1-20-28(31(33(41)42)45-35(2,3)4)29(23-10-11-26-22(18-23)7-6-16-44-26)30(32(36)38-20)24-8-9-25-19-40(15-13-21(25)17-24)27-12-14-37-34(39-27)43-5/h8-12,14,17-18,31H,6-7,13,15-16,19H2,1-5H3,(H2,36,38)(H,41,42)/t31-/m0/s1
InChIKeyDEFRTXXSQHIIIU-HKBQPEDESA-N
XLogP5.93
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601876) is (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1nccc(N2CCc3cc(-c4c(N)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-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DEFRTXXSQHIIIU-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39N5O5/c1-20-28(31(33(41)42)45-35(2,3)4)29(23-10-11-26-22(18-23)7-6-16-44-26)30(32(36)38-20)24-8-9-25-19-40(15-13-21(25)17-24)27-12-14-37-34(39-27)43-5/h8-12,14,17-18,31H,6-7,13,15-16,19H2,1-5H3,(H2,36,38)(H,41,42)/t31-/m0/s1.
What are the key properties of (2S)-2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2-methoxypyrimidin-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-methoxypyrimidin-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 609.73 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxypyrimidin-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 126601876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).