2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide

C18H19ClN4O2 — CID 170338197

IUPAC2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide
SMILESC[C@@H]1C[C@H](Nc2c(NC(=O)CCl)cnc3ccc(C#N)cc23)CCO1
InChIInChI=1S/C18H19ClN4O2/c1-11-6-13(4-5-25-11)22-18-14-7-12(9-20)2-3-15(14)21-10-16(18)23-17(24)8-19/h2-3,7,10-11,13H,4-6,8H2,1H3,(H,21,22)(H,23,24)/t11-,13-/m1/s1
InChIKeyYLWXBKILHHAKMS-DGCLKSJQSA-N
MW358.83 g/mol
LogP3.26
Rot. Bonds4

About 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide

2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide (PubChem CID 170338197) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide
PubChem CID170338197
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide
SMILESC[C@@H]1C[C@H](Nc2c(NC(=O)CCl)cnc3ccc(C#N)cc23)CCO1
InChIInChI=1S/C18H19ClN4O2/c1-11-6-13(4-5-25-11)22-18-14-7-12(9-20)2-3-15(14)21-10-16(18)23-17(24)8-19/h2-3,7,10-11,13H,4-6,8H2,1H3,(H,21,22)(H,23,24)/t11-,13-/m1/s1
InChIKeyYLWXBKILHHAKMS-DGCLKSJQSA-N
XLogP3.26
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide (CID 170338197) is 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide is C[C@@H]1C[C@H](Nc2c(NC(=O)CCl)cnc3ccc(C#N)cc23)CCO1.
What is the InChIKey of 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide?
The InChIKey is YLWXBKILHHAKMS-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-11-6-13(4-5-25-11)22-18-14-7-12(9-20)2-3-15(14)21-10-16(18)23-17(24)8-19/h2-3,7,10-11,13H,4-6,8H2,1H3,(H,21,22)(H,23,24)/t11-,13-/m1/s1.
What are the key properties of 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide?
2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide has a molecular weight of 358.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide is sourced from PubChem (CID 170338197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).