[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone

C35H32BrClFN7O3 — CID 166353373

IUPAC[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(c3nccc4c(Br)cccc34)CC2)c1)N1CCC(n2cc(C(O)c3ccc(Cl)cc3F)nn2)CC1
InChIInChI=1S/C35H32BrClFN7O3/c36-29-6-2-5-27-26(29)9-12-39-33(27)42-15-17-44(18-16-42)35(48)23-4-1-3-22(19-23)34(47)43-13-10-25(11-14-43)45-21-31(40-41-45)32(46)28-8-7-24(37)20-30(28)38/h1-9,12,19-21,25,32,46H,10-11,13-18H2
InChIKeyAOLNSDRDGXNINJ-UHFFFAOYSA-N
MW733.04 g/mol
LogP5.90
Rot. Bonds6

About [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone

[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 166353373) has the molecular formula C35H32BrClFN7O3 and a molecular weight of 733.04 g/mol. Its IUPAC name is [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone
PubChem CID166353373
Molecular FormulaC35H32BrClFN7O3
Molecular Weight733.04 g/mol
Exact Mass731.14
IUPAC Name[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(c3nccc4c(Br)cccc34)CC2)c1)N1CCC(n2cc(C(O)c3ccc(Cl)cc3F)nn2)CC1
InChIInChI=1S/C35H32BrClFN7O3/c36-29-6-2-5-27-26(29)9-12-39-33(27)42-15-17-44(18-16-42)35(48)23-4-1-3-22(19-23)34(47)43-13-10-25(11-14-43)45-21-31(40-41-45)32(46)28-8-7-24(37)20-30(28)38/h1-9,12,19-21,25,32,46H,10-11,13-18H2
InChIKeyAOLNSDRDGXNINJ-UHFFFAOYSA-N
XLogP5.90
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone (CID 166353373) is [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone is O=C(c1cccc(C(=O)N2CCN(c3nccc4c(Br)cccc34)CC2)c1)N1CCC(n2cc(C(O)c3ccc(Cl)cc3F)nn2)CC1.
What is the InChIKey of [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is AOLNSDRDGXNINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrClFN7O3/c36-29-6-2-5-27-26(29)9-12-39-33(27)42-15-17-44(18-16-42)35(48)23-4-1-3-22(19-23)34(47)43-13-10-25(11-14-43)45-21-31(40-41-45)32(46)28-8-7-24(37)20-30(28)38/h1-9,12,19-21,25,32,46H,10-11,13-18H2.
What are the key properties of [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone?
[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 733.04 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166353373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).