2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

C34H38N6O3 — CID 135212142

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
SMILESCc1nc(CO)c(-c2ccc3c(c2)CCN(c2nccc(-c4cccnc4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C34H38N6O3/c1-22-27(18-30(42)43)32(39-15-10-34(2,3)11-16-39)31(29(21-41)37-22)24-6-7-26-20-40(14-9-23(26)17-24)33-36-13-8-28(38-33)25-5-4-12-35-19-25/h4-8,12-13,17,19,41H,9-11,14-16,18,20-21H2,1-3H3,(H,42,43)
InChIKeyYHWOBNOJSPOSJE-UHFFFAOYSA-N
MW578.72 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (PubChem CID 135212142) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
PubChem CID135212142
Molecular FormulaC34H38N6O3
Molecular Weight578.72 g/mol
Exact Mass578.30
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
SMILESCc1nc(CO)c(-c2ccc3c(c2)CCN(c2nccc(-c4cccnc4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C34H38N6O3/c1-22-27(18-30(42)43)32(39-15-10-34(2,3)11-16-39)31(29(21-41)37-22)24-6-7-26-20-40(14-9-23(26)17-24)33-36-13-8-28(38-33)25-5-4-12-35-19-25/h4-8,12-13,17,19,41H,9-11,14-16,18,20-21H2,1-3H3,(H,42,43)
InChIKeyYHWOBNOJSPOSJE-UHFFFAOYSA-N
XLogP5.22
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (CID 135212142) is 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is Cc1nc(CO)c(-c2ccc3c(c2)CCN(c2nccc(-c4cccnc4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?
The InChIKey is YHWOBNOJSPOSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3/c1-22-27(18-30(42)43)32(39-15-10-34(2,3)11-16-39)31(29(21-41)37-22)24-6-7-26-20-40(14-9-23(26)17-24)33-36-13-8-28(38-33)25-5-4-12-35-19-25/h4-8,12-13,17,19,41H,9-11,14-16,18,20-21H2,1-3H3,(H,42,43).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid has a molecular weight of 578.72 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 135212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).