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

C43H53N5O5 — CID 126601999

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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(CN(C)CC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C43H53N5O5/c1-27-20-37(45-26-44-27)48-16-13-30-21-32(9-10-34(30)24-48)39-35(25-47(6)23-29-14-18-51-19-15-29)46-28(2)38(41(42(49)50)53-43(3,4)5)40(39)33-11-12-36-31(22-33)8-7-17-52-36/h9-12,20-22,26,29,41H,7-8,13-19,23-25H2,1-6H3,(H,49,50)/t41-/m0/s1
InChIKeyHWEBAUFMWVHFRM-RWYGWLOXSA-N
MW719.93 g/mol
LogP7.51
Rot. Bonds10

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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 126601999) has the molecular formula C43H53N5O5 and a molecular weight of 719.93 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601999
Molecular FormulaC43H53N5O5
Molecular Weight719.93 g/mol
Exact Mass719.40
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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(CN(C)CC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C43H53N5O5/c1-27-20-37(45-26-44-27)48-16-13-30-21-32(9-10-34(30)24-48)39-35(25-47(6)23-29-14-18-51-19-15-29)46-28(2)38(41(42(49)50)53-43(3,4)5)40(39)33-11-12-36-31(22-33)8-7-17-52-36/h9-12,20-22,26,29,41H,7-8,13-19,23-25H2,1-6H3,(H,49,50)/t41-/m0/s1
InChIKeyHWEBAUFMWVHFRM-RWYGWLOXSA-N
XLogP7.51
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601999) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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(CN(C)CC5CCOCC5)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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 HWEBAUFMWVHFRM-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H53N5O5/c1-27-20-37(45-26-44-27)48-16-13-30-21-32(9-10-34(30)24-48)39-35(25-47(6)23-29-14-18-51-19-15-29)46-28(2)38(41(42(49)50)53-43(3,4)5)40(39)33-11-12-36-31(22-33)8-7-17-52-36/h9-12,20-22,26,29,41H,7-8,13-19,23-25H2,1-6H3,(H,49,50)/t41-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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 719.93 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-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 126601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).