methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate

C18H18ClN3O2 — CID 134275702

IUPACmethyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2c(C#N)cnc3ccc(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C18H18ClN3O2/c1-11-7-12(18(23)24-2)5-6-22(11)17-13(9-20)10-21-16-4-3-14(19)8-15(16)17/h3-4,8,10-12H,5-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyNRWOGYQXSANHAX-NEPJUHHUSA-N
MW343.81 g/mol
LogP3.54
Rot. Bonds2

About methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate

methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate (PubChem CID 134275702) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
PubChem CID134275702
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Namemethyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2c(C#N)cnc3ccc(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C18H18ClN3O2/c1-11-7-12(18(23)24-2)5-6-22(11)17-13(9-20)10-21-16-4-3-14(19)8-15(16)17/h3-4,8,10-12H,5-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyNRWOGYQXSANHAX-NEPJUHHUSA-N
XLogP3.54
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate (CID 134275702) is methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate is COC(=O)[C@H]1CCN(c2c(C#N)cnc3ccc(Cl)cc23)[C@H](C)C1.
What is the InChIKey of methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate?
The InChIKey is NRWOGYQXSANHAX-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11-7-12(18(23)24-2)5-6-22(11)17-13(9-20)10-21-16-4-3-14(19)8-15(16)17/h3-4,8,10-12H,5-7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate?
methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 134275702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).