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

C37H45N7O3 — CID 135206627

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-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(-c3cnccn3)n1)C2
InChIInChI=1S/C37H45N7O3/c1-23-30(32(43-18-12-37(6,7)13-19-43)31(24(2)41-23)33(34(45)46)47-36(3,4)5)26-8-9-27-22-44(17-11-25(27)20-26)35-40-14-10-28(42-35)29-21-38-15-16-39-29/h8-10,14-16,20-21,33H,11-13,17-19,22H2,1-7H3,(H,45,46)/t33-/m0/s1
InChIKeyAWFBIIBSUMETDR-XIFFEERXSA-N
MW635.81 g/mol
LogP6.74
Rot. Bonds7

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206627) has the molecular formula C37H45N7O3 and a molecular weight of 635.81 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206627
Molecular FormulaC37H45N7O3
Molecular Weight635.81 g/mol
Exact Mass635.36
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-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(-c3cnccn3)n1)C2
InChIInChI=1S/C37H45N7O3/c1-23-30(32(43-18-12-37(6,7)13-19-43)31(24(2)41-23)33(34(45)46)47-36(3,4)5)26-8-9-27-22-44(17-11-25(27)20-26)35-40-14-10-28(42-35)29-21-38-15-16-39-29/h8-10,14-16,20-21,33H,11-13,17-19,22H2,1-7H3,(H,45,46)/t33-/m0/s1
InChIKeyAWFBIIBSUMETDR-XIFFEERXSA-N
XLogP6.74
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206627) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-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(-c3cnccn3)n1)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AWFBIIBSUMETDR-XIFFEERXSA-N. The full InChI is InChI=1S/C37H45N7O3/c1-23-30(32(43-18-12-37(6,7)13-19-43)31(24(2)41-23)33(34(45)46)47-36(3,4)5)26-8-9-27-22-44(17-11-25(27)20-26)35-40-14-10-28(42-35)29-21-38-15-16-39-29/h8-10,14-16,20-21,33H,11-13,17-19,22H2,1-7H3,(H,45,46)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 635.81 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).