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

C40H56N6O3 — CID 135206465

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nccc(N3CCC(C)(C)CC3)n1)C2
InChIInChI=1S/C40H56N6O3/c1-26-32(34(45-22-16-40(8,9)17-23-45)33(27(2)42-26)35(36(47)48)49-38(3,4)5)29-10-11-30-25-46(19-13-28(30)24-29)37-41-18-12-31(43-37)44-20-14-39(6,7)15-21-44/h10-12,18,24,35H,13-17,19-23,25H2,1-9H3,(H,47,48)/t35-/m0/s1
InChIKeyLFYFSIFGTBKKOF-DHUJRADRSA-N
MW668.93 g/mol
LogP7.91
Rot. Bonds7

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206465) has the molecular formula C40H56N6O3 and a molecular weight of 668.93 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206465
Molecular FormulaC40H56N6O3
Molecular Weight668.93 g/mol
Exact Mass668.44
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nccc(N3CCC(C)(C)CC3)n1)C2
InChIInChI=1S/C40H56N6O3/c1-26-32(34(45-22-16-40(8,9)17-23-45)33(27(2)42-26)35(36(47)48)49-38(3,4)5)29-10-11-30-25-46(19-13-28(30)24-29)37-41-18-12-31(43-37)44-20-14-39(6,7)15-21-44/h10-12,18,24,35H,13-17,19-23,25H2,1-9H3,(H,47,48)/t35-/m0/s1
InChIKeyLFYFSIFGTBKKOF-DHUJRADRSA-N
XLogP7.91
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.93
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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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Related Compounds

2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207134
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(2-piperidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135211948
(2S)-2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135212083
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206859
6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid
CID 135207020
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207330
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574444
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206752
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155190932
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(2-methylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207051
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-ethoxy-5-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206934
2-[5-[2-(4-chloro-1,8-naphthyridin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155190936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206465) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nccc(N3CCC(C)(C)CC3)n1)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LFYFSIFGTBKKOF-DHUJRADRSA-N. The full InChI is InChI=1S/C40H56N6O3/c1-26-32(34(45-22-16-40(8,9)17-23-45)33(27(2)42-26)35(36(47)48)49-38(3,4)5)29-10-11-30-25-46(19-13-28(30)24-29)37-41-18-12-31(43-37)44-20-14-39(6,7)15-21-44/h10-12,18,24,35H,13-17,19-23,25H2,1-9H3,(H,47,48)/t35-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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 668.93 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-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 135206465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).