(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid

C24H32N4O2 — CID 159953940

IUPAC(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)CCCC4)C2)cn1
InChIInChI=1S/C24H32N4O2/c1-17-25-13-20(14-26-17)23(12-24(29)30)28-15-18(16-28)6-2-4-8-21-11-10-19-7-3-5-9-22(19)27-21/h10-11,13-14,18,23H,2-9,12,15-16H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyOBTQROFLYVWKBR-HSZRJFAPSA-N
MW408.55 g/mol
LogP3.92
Rot. Bonds9

About (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid

(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid (PubChem CID 159953940) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
PubChem CID159953940
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)CCCC4)C2)cn1
InChIInChI=1S/C24H32N4O2/c1-17-25-13-20(14-26-17)23(12-24(29)30)28-15-18(16-28)6-2-4-8-21-11-10-19-7-3-5-9-22(19)27-21/h10-11,13-14,18,23H,2-9,12,15-16H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyOBTQROFLYVWKBR-HSZRJFAPSA-N
XLogP3.92
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate
CID 158485440
3-(7-methylquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 157320941
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433390
(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 162264760
2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 161104043
3-(5-methyl-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 157088056
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433419
3-(5-methyl-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 148704711
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 159218384
3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 148565538
(3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 159686363

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid (CID 159953940) is (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The canonical SMILES for (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid is Cc1ncc([C@@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)CCCC4)C2)cn1.
What is the InChIKey of (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The InChIKey is OBTQROFLYVWKBR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17-25-13-20(14-26-17)23(12-24(29)30)28-15-18(16-28)6-2-4-8-21-11-10-19-7-3-5-9-22(19)27-21/h10-11,13-14,18,23H,2-9,12,15-16H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?
(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid has a molecular weight of 408.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 159953940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).