methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate

C29H41BrN2O5 — CID 44577965

IUPACmethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C29H41BrN2O5/c1-21(2)29(28(33)37-6,23-9-11-24(30)12-10-23)14-7-15-31-16-18-32(19-17-31)20-22-8-13-25(34-3)27(36-5)26(22)35-4/h8-13,21H,7,14-20H2,1-6H3
InChIKeyCHACAHBBLAVNNH-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.14
Rot. Bonds12

About methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate

methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate (PubChem CID 44577965) has the molecular formula C29H41BrN2O5 and a molecular weight of 577.56 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate
PubChem CID44577965
Molecular FormulaC29H41BrN2O5
Molecular Weight577.56 g/mol
Exact Mass576.22
IUPAC Namemethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C29H41BrN2O5/c1-21(2)29(28(33)37-6,23-9-11-24(30)12-10-23)14-7-15-31-16-18-32(19-17-31)20-22-8-13-25(34-3)27(36-5)26(22)35-4/h8-13,21H,7,14-20H2,1-6H3
InChIKeyCHACAHBBLAVNNH-UHFFFAOYSA-N
XLogP5.14
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate (CID 44577965) is methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate is COC(=O)C(CCCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate?
The InChIKey is CHACAHBBLAVNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BrN2O5/c1-21(2)29(28(33)37-6,23-9-11-24(30)12-10-23)14-7-15-31-16-18-32(19-17-31)20-22-8-13-25(34-3)27(36-5)26(22)35-4/h8-13,21H,7,14-20H2,1-6H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate?
methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate has a molecular weight of 577.56 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 44577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).