(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid

C24H28ClN5O4 — CID 146434069

IUPAC(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@H](C)C(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C24H28ClN5O4/c1-13-7-14(2)12-30(11-13)24-26-10-18(25)21(28-24)27-17-5-6-19-16(8-17)9-20(22(31)29(19)4)34-15(3)23(32)33/h5-6,8-10,13-15H,7,11-12H2,1-4H3,(H,32,33)(H,26,27,28)/t13-,14+,15-/m1/s1
InChIKeyKHZNQXRFIZAQGL-QLFBSQMISA-N
MW485.97 g/mol
LogP4.06
Rot. Bonds6

About (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid

(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid (PubChem CID 146434069) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
PubChem CID146434069
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@H](C)C(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C24H28ClN5O4/c1-13-7-14(2)12-30(11-13)24-26-10-18(25)21(28-24)27-17-5-6-19-16(8-17)9-20(22(31)29(19)4)34-15(3)23(32)33/h5-6,8-10,13-15H,7,11-12H2,1-4H3,(H,32,33)(H,26,27,28)/t13-,14+,15-/m1/s1
InChIKeyKHZNQXRFIZAQGL-QLFBSQMISA-N
XLogP4.06
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid (CID 146434069) is (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid is C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@H](C)C(=O)O)c(=O)n4C)n2)C1.
What is the InChIKey of (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid?
The InChIKey is KHZNQXRFIZAQGL-QLFBSQMISA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-13-7-14(2)12-30(11-13)24-26-10-18(25)21(28-24)27-17-5-6-19-16(8-17)9-20(22(31)29(19)4)34-15(3)23(32)33/h5-6,8-10,13-15H,7,11-12H2,1-4H3,(H,32,33)(H,26,27,28)/t13-,14+,15-/m1/s1.
What are the key properties of (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid?
(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid has a molecular weight of 485.97 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid is sourced from PubChem (CID 146434069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).