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

C30H33FN6O2 — CID 58064187

IUPACethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CCc1c(CCN3CCN(c4cc(F)cc5nc(C)ccc45)C[C@H]3C)cccc1-2
InChIInChI=1S/C30H33FN6O2/c1-4-39-30(38)29-27-11-10-23-21(6-5-7-26(23)37(27)34-33-29)12-13-35-14-15-36(18-20(35)3)28-17-22(31)16-25-24(28)9-8-19(2)32-25/h5-9,16-17,20H,4,10-15,18H2,1-3H3/t20-/m1/s1
InChIKeyYQCHGAOAUNVUSS-HXUWFJFHSA-N
MW528.63 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate (PubChem CID 58064187) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate
PubChem CID58064187
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Nameethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CCc1c(CCN3CCN(c4cc(F)cc5nc(C)ccc45)C[C@H]3C)cccc1-2
InChIInChI=1S/C30H33FN6O2/c1-4-39-30(38)29-27-11-10-23-21(6-5-7-26(23)37(27)34-33-29)12-13-35-14-15-36(18-20(35)3)28-17-22(31)16-25-24(28)9-8-19(2)32-25/h5-9,16-17,20H,4,10-15,18H2,1-3H3/t20-/m1/s1
InChIKeyYQCHGAOAUNVUSS-HXUWFJFHSA-N
XLogP4.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate (CID 58064187) is ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate is CCOC(=O)c1nnn2c1CCc1c(CCN3CCN(c4cc(F)cc5nc(C)ccc45)C[C@H]3C)cccc1-2.
What is the InChIKey of ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate?
The InChIKey is YQCHGAOAUNVUSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-4-39-30(38)29-27-11-10-23-21(6-5-7-26(23)37(27)34-33-29)12-13-35-14-15-36(18-20(35)3)28-17-22(31)16-25-24(28)9-8-19(2)32-25/h5-9,16-17,20H,4,10-15,18H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate?
ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(2R)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-4,5-dihydrotriazolo[1,5-a]quinoline-3-carboxylate is sourced from PubChem (CID 58064187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).