3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid

C23H27N5O3 — CID 161294983

IUPAC3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)n2nccc2CCC[C@H]2CCc3cccnc3C2)cn1
InChIInChI=1S/C23H27N5O3/c1-31-23-25-14-18(15-26-23)21(13-22(29)30)28-19(9-11-27-28)6-2-4-16-7-8-17-5-3-10-24-20(17)12-16/h3,5,9-11,14-16,21H,2,4,6-8,12-13H2,1H3,(H,29,30)/t16-,21?/m0/s1
InChIKeyVGVXJDZGTCXQAH-BJQOMGFOSA-N
MW421.50 g/mol
LogP3.27
Rot. Bonds9

About 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid

3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid (PubChem CID 161294983) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid
PubChem CID161294983
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)n2nccc2CCC[C@H]2CCc3cccnc3C2)cn1
InChIInChI=1S/C23H27N5O3/c1-31-23-25-14-18(15-26-23)21(13-22(29)30)28-19(9-11-27-28)6-2-4-16-7-8-17-5-3-10-24-20(17)12-16/h3,5,9-11,14-16,21H,2,4,6-8,12-13H2,1H3,(H,29,30)/t16-,21?/m0/s1
InChIKeyVGVXJDZGTCXQAH-BJQOMGFOSA-N
XLogP3.27
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid (CID 161294983) is 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid is COc1ncc(C(CC(=O)O)n2nccc2CCC[C@H]2CCc3cccnc3C2)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VGVXJDZGTCXQAH-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-31-23-25-14-18(15-26-23)21(13-22(29)30)28-19(9-11-27-28)6-2-4-16-7-8-17-5-3-10-24-20(17)12-16/h3,5,9-11,14-16,21H,2,4,6-8,12-13H2,1H3,(H,29,30)/t16-,21?/m0/s1.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid?
3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-3-[5-[3-[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 161294983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).