[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone

C29H29FN4O4 — CID 155808487

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
SMILESCOc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H29FN4O4/c1-36-25-17-21(18-26(37-2)27(25)38-3)31-28-23(16-19-6-4-5-7-24(19)32-28)29(35)34-14-12-33(13-15-34)22-10-8-20(30)9-11-22/h4-11,16-18H,12-15H2,1-3H3,(H,31,32)
InChIKeyNRJADNLZHJGPCK-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.11
Rot. Bonds7

About [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone (PubChem CID 155808487) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
PubChem CID155808487
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
SMILESCOc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C29H29FN4O4/c1-36-25-17-21(18-26(37-2)27(25)38-3)31-28-23(16-19-6-4-5-7-24(19)32-28)29(35)34-14-12-33(13-15-34)22-10-8-20(30)9-11-22/h4-11,16-18H,12-15H2,1-3H3,(H,31,32)
InChIKeyNRJADNLZHJGPCK-UHFFFAOYSA-N
XLogP5.11
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone (CID 155808487) is [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone is COc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The InChIKey is NRJADNLZHJGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-36-25-17-21(18-26(37-2)27(25)38-3)31-28-23(16-19-6-4-5-7-24(19)32-28)29(35)34-14-12-33(13-15-34)22-10-8-20(30)9-11-22/h4-11,16-18H,12-15H2,1-3H3,(H,31,32).
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone has a molecular weight of 516.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone is sourced from PubChem (CID 155808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).