[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride

C32H44BrCl2N5O3 — CID 127053084

IUPAC[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H42BrN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1
InChIKeyGTRWSORJTPEMSB-ZXVJYWQYSA-N
MW697.55 g/mol
LogP5.09
Rot. Bonds6

About [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride

[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (PubChem CID 127053084) has the molecular formula C32H44BrCl2N5O3 and a molecular weight of 697.55 g/mol. Its IUPAC name is [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
PubChem CID127053084
Molecular FormulaC32H44BrCl2N5O3
Molecular Weight697.55 g/mol
Exact Mass695.20
IUPAC Name[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H42BrN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1
InChIKeyGTRWSORJTPEMSB-ZXVJYWQYSA-N
XLogP5.09
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The IUPAC name of [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (CID 127053084) is [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(Br)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1.
What is the InChIKey of [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The InChIKey is GTRWSORJTPEMSB-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H42BrN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1.
What are the key properties of [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride has a molecular weight of 697.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is sourced from PubChem (CID 127053084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).