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

C40H49N5O4 — CID 146000830

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccccc1-c1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)ncn1
InChIInChI=1S/C40H49N5O4/c1-25-34(36(44-19-16-40(6,7)17-20-44)35(26(2)43-25)37(38(46)47)49-39(3,4)5)28-13-14-29-23-45(18-15-27(29)21-28)33-22-31(41-24-42-33)30-11-9-10-12-32(30)48-8/h9-14,21-22,24,37H,15-20,23H2,1-8H3,(H,46,47)/t37-/m0/s1
InChIKeyKLOBKXWNBVBZLP-QNGWXLTQSA-N
MW663.86 g/mol
LogP7.96
Rot. Bonds8

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146000830) has the molecular formula C40H49N5O4 and a molecular weight of 663.86 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146000830
Molecular FormulaC40H49N5O4
Molecular Weight663.86 g/mol
Exact Mass663.38
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccccc1-c1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)ncn1
InChIInChI=1S/C40H49N5O4/c1-25-34(36(44-19-16-40(6,7)17-20-44)35(26(2)43-25)37(38(46)47)49-39(3,4)5)28-13-14-29-23-45(18-15-27(29)21-28)33-22-31(41-24-42-33)30-11-9-10-12-32(30)48-8/h9-14,21-22,24,37H,15-20,23H2,1-8H3,(H,46,47)/t37-/m0/s1
InChIKeyKLOBKXWNBVBZLP-QNGWXLTQSA-N
XLogP7.96
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146000830) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccccc1-c1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)ncn1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KLOBKXWNBVBZLP-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H49N5O4/c1-25-34(36(44-19-16-40(6,7)17-20-44)35(26(2)43-25)37(38(46)47)49-39(3,4)5)28-13-14-29-23-45(18-15-27(29)21-28)33-22-31(41-24-42-33)30-11-9-10-12-32(30)48-8/h9-14,21-22,24,37H,15-20,23H2,1-8H3,(H,46,47)/t37-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-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-[6-(2-methoxyphenyl)pyrimidin-4-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 663.86 g/mol, XLogP of 7.96, 8 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-[6-(2-methoxyphenyl)pyrimidin-4-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 146000830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).