[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone

C28H25Br2N5O2 — CID 167981719

IUPAC[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(/C=C/c3ccc(Br)cc3)nc3ccc(Br)cc23)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C28H25Br2N5O2/c1-18-16-34(11-12-35(18)27(36)20-15-31-33(2)17-20)28(37)25-14-23(9-5-19-3-6-21(29)7-4-19)32-26-10-8-22(30)13-24(25)26/h3-10,13-15,17-18H,11-12,16H2,1-2H3/b9-5+/t18-/m0/s1
InChIKeyIOAAVGYEQJWUCC-YXOJNZSOSA-N
MW623.35 g/mol
LogP5.65
Rot. Bonds4

About [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone

[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 167981719) has the molecular formula C28H25Br2N5O2 and a molecular weight of 623.35 g/mol. Its IUPAC name is [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
PubChem CID167981719
Molecular FormulaC28H25Br2N5O2
Molecular Weight623.35 g/mol
Exact Mass621.04
IUPAC Name[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(/C=C/c3ccc(Br)cc3)nc3ccc(Br)cc23)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C28H25Br2N5O2/c1-18-16-34(11-12-35(18)27(36)20-15-31-33(2)17-20)28(37)25-14-23(9-5-19-3-6-21(29)7-4-19)32-26-10-8-22(30)13-24(25)26/h3-10,13-15,17-18H,11-12,16H2,1-2H3/b9-5+/t18-/m0/s1
InChIKeyIOAAVGYEQJWUCC-YXOJNZSOSA-N
XLogP5.65
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.35
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone (CID 167981719) is [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2cc(/C=C/c3ccc(Br)cc3)nc3ccc(Br)cc23)CCN1C(=O)c1cnn(C)c1.
What is the InChIKey of [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The InChIKey is IOAAVGYEQJWUCC-YXOJNZSOSA-N. The full InChI is InChI=1S/C28H25Br2N5O2/c1-18-16-34(11-12-35(18)27(36)20-15-31-33(2)17-20)28(37)25-14-23(9-5-19-3-6-21(29)7-4-19)32-26-10-8-22(30)13-24(25)26/h3-10,13-15,17-18H,11-12,16H2,1-2H3/b9-5+/t18-/m0/s1.
What are the key properties of [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 623.35 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 167981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).