[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 162446133
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 127048737
1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 166087233
2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride
CID 166087345
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612
[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
CID 166087219
4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
CID 130471589
2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 146484887
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 166881247

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).