1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone

C27H23BrN4O2 — CID 2965502

IUPAC1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C27H23BrN4O2/c1-18(33)19-2-5-22(6-3-19)31-12-14-32(15-13-31)27(34)24-17-26(20-8-10-29-11-9-20)30-25-7-4-21(28)16-23(24)25/h2-11,16-17H,12-15H2,1H3
InChIKeyIMKVXBMPMXMMRM-UHFFFAOYSA-N
MW515.41 g/mol
LogP5.22
Rot. Bonds4

About 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 2965502) has the molecular formula C27H23BrN4O2 and a molecular weight of 515.41 g/mol. Its IUPAC name is 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID2965502
Molecular FormulaC27H23BrN4O2
Molecular Weight515.41 g/mol
Exact Mass514.10
IUPAC Name1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C27H23BrN4O2/c1-18(33)19-2-5-22(6-3-19)31-12-14-32(15-13-31)27(34)24-17-26(20-8-10-29-11-9-20)30-25-7-4-21(28)16-23(24)25/h2-11,16-17H,12-15H2,1H3
InChIKeyIMKVXBMPMXMMRM-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 2965502) is 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Br)cc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is IMKVXBMPMXMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O2/c1-18(33)19-2-5-22(6-3-19)31-12-14-32(15-13-31)27(34)24-17-26(20-8-10-29-11-9-20)30-25-7-4-21(28)16-23(24)25/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 515.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2965502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).