methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate

C25H29BrN2O2 — CID 171637549

IUPACmethyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(Br)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C25H29BrN2O2/c1-17(2)27-12-14-28(15-13-27)21-8-4-18(5-9-21)24-22-10-6-20(25(29)30-3)16-19(22)7-11-23(24)26/h4-6,8-10,16-17H,7,11-15H2,1-3H3
InChIKeyLCPKESZOOYKMNE-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.10
Rot. Bonds4

About methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate

methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 171637549) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
PubChem CID171637549
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Namemethyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(Br)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C25H29BrN2O2/c1-17(2)27-12-14-28(15-13-27)21-8-4-18(5-9-21)24-22-10-6-20(25(29)30-3)16-19(22)7-11-23(24)26/h4-6,8-10,16-17H,7,11-15H2,1-3H3
InChIKeyLCPKESZOOYKMNE-UHFFFAOYSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637487
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
CID 174285585
CID 174285585
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163263094
methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262251
N-(2-bromophenyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732588
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163263068
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate (CID 171637549) is methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(Br)=C2c1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is LCPKESZOOYKMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2/c1-17(2)27-12-14-28(15-13-27)21-8-4-18(5-9-21)24-22-10-6-20(25(29)30-3)16-19(22)7-11-23(24)26/h4-6,8-10,16-17H,7,11-15H2,1-3H3.
What are the key properties of methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 171637549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).