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

C37H44ClN5O3 — CID 155190936

IUPAC2-[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
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1cc(Cl)c3cccnc3n1)C2
InChIInChI=1S/C37H44ClN5O3/c1-22-30(32(42-17-13-37(6,7)14-18-42)31(23(2)40-22)33(35(44)45)46-36(3,4)5)25-10-11-26-21-43(16-12-24(26)19-25)29-20-28(38)27-9-8-15-39-34(27)41-29/h8-11,15,19-20,33H,12-14,16-18,21H2,1-7H3,(H,44,45)
InChIKeyQSEFUZJLNXTFDN-UHFFFAOYSA-N
MW642.24 g/mol
LogP8.09
Rot. Bonds6

About 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

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 (PubChem CID 155190936) has the molecular formula C37H44ClN5O3 and a molecular weight of 642.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155190936
Molecular FormulaC37H44ClN5O3
Molecular Weight642.24 g/mol
Exact Mass641.31
IUPAC Name2-[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
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1cc(Cl)c3cccnc3n1)C2
InChIInChI=1S/C37H44ClN5O3/c1-22-30(32(42-17-13-37(6,7)14-18-42)31(23(2)40-22)33(35(44)45)46-36(3,4)5)25-10-11-26-21-43(16-12-24(26)19-25)29-20-28(38)27-9-8-15-39-34(27)41-29/h8-11,15,19-20,33H,12-14,16-18,21H2,1-7H3,(H,44,45)
InChIKeyQSEFUZJLNXTFDN-UHFFFAOYSA-N
XLogP8.09
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.24
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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)-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
(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
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)-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
(2S)-2-[5-[2-([1]benzothiolo[2,3-d]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 126572673
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1cc(Cl)c3cccnc3n1)C2.
What is the InChIKey of 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?
The InChIKey is QSEFUZJLNXTFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O3/c1-22-30(32(42-17-13-37(6,7)14-18-42)31(23(2)40-22)33(35(44)45)46-36(3,4)5)25-10-11-26-21-43(16-12-24(26)19-25)29-20-28(38)27-9-8-15-39-34(27)41-29/h8-11,15,19-20,33H,12-14,16-18,21H2,1-7H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 642.24 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155190936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).