8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C17H15BrN4O2 — CID 71667376

IUPAC8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12
InChIInChI=1S/C17H15BrN4O2/c18-14-5-1-4-12-13(6-7-20-16(12)14)17(24)21-10-15(23)22-8-2-3-11(22)9-19/h1,4-7,11H,2-3,8,10H2,(H,21,24)/t11-/m0/s1
InChIKeyKEZAZIKPPLGXGR-NSHDSACASA-N
MW387.24 g/mol
LogP2.24
Rot. Bonds3

About 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 71667376) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID71667376
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12
InChIInChI=1S/C17H15BrN4O2/c18-14-5-1-4-12-13(6-7-20-16(12)14)17(24)21-10-15(23)22-8-2-3-11(22)9-19/h1,4-7,11H,2-3,8,10H2,(H,21,24)/t11-/m0/s1
InChIKeyKEZAZIKPPLGXGR-NSHDSACASA-N
XLogP2.24
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 71667376) is 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12.
What is the InChIKey of 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is KEZAZIKPPLGXGR-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrN4O2/c18-14-5-1-4-12-13(6-7-20-16(12)14)17(24)21-10-15(23)22-8-2-3-11(22)9-19/h1,4-7,11H,2-3,8,10H2,(H,21,24)/t11-/m0/s1.
What are the key properties of 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 387.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 71667376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).