6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C21H20BrN3O2 — CID 1261532

IUPAC6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCO1
InChIInChI=1S/C21H20BrN3O2/c1-13(20-3-2-10-27-20)24-21(26)17-12-19(14-6-8-23-9-7-14)25-18-5-4-15(22)11-16(17)18/h4-9,11-13,20H,2-3,10H2,1H3,(H,24,26)/t13-,20-/m1/s1
InChIKeyRVKCASTZCLJKJP-ZUOKHONESA-N
MW426.31 g/mol
LogP4.36
Rot. Bonds4

About 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 1261532) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID1261532
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCO1
InChIInChI=1S/C21H20BrN3O2/c1-13(20-3-2-10-27-20)24-21(26)17-12-19(14-6-8-23-9-7-14)25-18-5-4-15(22)11-16(17)18/h4-9,11-13,20H,2-3,10H2,1H3,(H,24,26)/t13-,20-/m1/s1
InChIKeyRVKCASTZCLJKJP-ZUOKHONESA-N
XLogP4.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 1261532) is 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCO1.
What is the InChIKey of 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is RVKCASTZCLJKJP-ZUOKHONESA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13(20-3-2-10-27-20)24-21(26)17-12-19(14-6-8-23-9-7-14)25-18-5-4-15(22)11-16(17)18/h4-9,11-13,20H,2-3,10H2,1H3,(H,24,26)/t13-,20-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 1261532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).