6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid

C28H29FN6O2 — CID 58064114

IUPAC6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4CCc4c(C(=O)O)nnn4-5)[C@H](C)C3)cc(F)cc2n1
InChIInChI=1S/C28H29FN6O2/c1-17-6-7-22-23(30-17)14-20(29)15-26(22)34-13-12-33(18(2)16-34)11-10-19-4-3-5-24-21(19)8-9-25-27(28(36)37)31-32-35(24)25/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,36,37)/t18-/m1/s1
InChIKeyDUQVLRKBBSVOFJ-GOSISDBHSA-N
MW500.58 g/mol
LogP3.81
Rot. Bonds5

About 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid

6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid (PubChem CID 58064114) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid
PubChem CID58064114
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4CCc4c(C(=O)O)nnn4-5)[C@H](C)C3)cc(F)cc2n1
InChIInChI=1S/C28H29FN6O2/c1-17-6-7-22-23(30-17)14-20(29)15-26(22)34-13-12-33(18(2)16-34)11-10-19-4-3-5-24-21(19)8-9-25-27(28(36)37)31-32-35(24)25/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,36,37)/t18-/m1/s1
InChIKeyDUQVLRKBBSVOFJ-GOSISDBHSA-N
XLogP3.81
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid (CID 58064114) is 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid is Cc1ccc2c(N3CCN(CCc4cccc5c4CCc4c(C(=O)O)nnn4-5)[C@H](C)C3)cc(F)cc2n1.
What is the InChIKey of 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid?
The InChIKey is DUQVLRKBBSVOFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-17-6-7-22-23(30-17)14-20(29)15-26(22)34-13-12-33(18(2)16-34)11-10-19-4-3-5-24-21(19)8-9-25-27(28(36)37)31-32-35(24)25/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,36,37)/t18-/m1/s1.
What are the key properties of 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid?
6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid has a molecular weight of 500.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 58064114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).