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

C29H37ClN6O5 — CID 135137785

IUPAC2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)OCCN3CCOCC3)c(=O)n4C)n2)C1
InChIInChI=1S/C29H37ClN6O5/c1-19-12-20(2)17-36(16-19)29-31-15-23(30)27(33-29)32-22-4-5-24-21(13-22)14-25(28(38)34(24)3)41-18-26(37)40-11-8-35-6-9-39-10-7-35/h4-5,13-15,19-20H,6-12,16-18H2,1-3H3,(H,31,32,33)/t19-,20+
InChIKeyADIATJYVFBJNNT-BGYRXZFFSA-N
MW585.11 g/mol
LogP3.46
Rot. Bonds9

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

2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate (PubChem CID 135137785) has the molecular formula C29H37ClN6O5 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate
PubChem CID135137785
Molecular FormulaC29H37ClN6O5
Molecular Weight585.11 g/mol
Exact Mass584.25
IUPAC Name2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)OCCN3CCOCC3)c(=O)n4C)n2)C1
InChIInChI=1S/C29H37ClN6O5/c1-19-12-20(2)17-36(16-19)29-31-15-23(30)27(33-29)32-22-4-5-24-21(13-22)14-25(28(38)34(24)3)41-18-26(37)40-11-8-35-6-9-39-10-7-35/h4-5,13-15,19-20H,6-12,16-18H2,1-3H3,(H,31,32,33)/t19-,20+
InChIKeyADIATJYVFBJNNT-BGYRXZFFSA-N
XLogP3.46
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate (CID 135137785) is 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate is C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)OCCN3CCOCC3)c(=O)n4C)n2)C1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate?
The InChIKey is ADIATJYVFBJNNT-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H37ClN6O5/c1-19-12-20(2)17-36(16-19)29-31-15-23(30)27(33-29)32-22-4-5-24-21(13-22)14-25(28(38)34(24)3)41-18-26(37)40-11-8-35-6-9-39-10-7-35/h4-5,13-15,19-20H,6-12,16-18H2,1-3H3,(H,31,32,33)/t19-,20+.
What are the key properties of 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate?
2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate has a molecular weight of 585.11 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate is sourced from PubChem (CID 135137785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).