6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C17H15ClN4O2 — CID 71667230

IUPAC6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C17H15ClN4O2/c18-11-3-4-15-14(8-11)13(5-6-20-15)17(24)21-10-16(23)22-7-1-2-12(22)9-19/h3-6,8,12H,1-2,7,10H2,(H,21,24)/t12-/m0/s1
InChIKeyKPLYEVMFCDTZKW-LBPRGKRZSA-N
MW342.79 g/mol
LogP2.13
Rot. Bonds3

About 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 71667230) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID71667230
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C17H15ClN4O2/c18-11-3-4-15-14(8-11)13(5-6-20-15)17(24)21-10-16(23)22-7-1-2-12(22)9-19/h3-6,8,12H,1-2,7,10H2,(H,21,24)/t12-/m0/s1
InChIKeyKPLYEVMFCDTZKW-LBPRGKRZSA-N
XLogP2.13
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 71667230) is 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is KPLYEVMFCDTZKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-11-3-4-15-14(8-11)13(5-6-20-15)17(24)21-10-16(23)22-7-1-2-12(22)9-19/h3-6,8,12H,1-2,7,10H2,(H,21,24)/t12-/m0/s1.
What are the key properties of 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 342.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 71667230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).