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

C32H36N2O3 — CID 171637487

IUPACmethyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(c1ccc(OC)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-22(2)33-17-19-34(20-18-33)27-11-5-24(6-12-27)31-29(23-7-13-28(36-3)14-8-23)15-9-25-21-26(32(35)37-4)10-16-30(25)31/h5-8,10-14,16,21-22H,9,15,17-20H2,1-4H3
InChIKeyGEKFAUIZVWRPJI-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.92
Rot. Bonds6

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

methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 171637487) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
PubChem CID171637487
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Namemethyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(c1ccc(OC)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-22(2)33-17-19-34(20-18-33)27-11-5-24(6-12-27)31-29(23-7-13-28(36-3)14-8-23)15-9-25-21-26(32(35)37-4)10-16-30(25)31/h5-8,10-14,16,21-22H,9,15,17-20H2,1-4H3
InChIKeyGEKFAUIZVWRPJI-UHFFFAOYSA-N
XLogP5.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
CID 174285585
CID 174285585
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
CID 174285518
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
1-[8-(4-methoxyphenyl)-7-phenyl-5,6-dihydronaphthalen-2-yl]ethanone
CID 134851549
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate (CID 171637487) is methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(c1ccc(OC)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is GEKFAUIZVWRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-22(2)33-17-19-34(20-18-33)27-11-5-24(6-12-27)31-29(23-7-13-28(36-3)14-8-23)15-9-25-21-26(32(35)37-4)10-16-30(25)31/h5-8,10-14,16,21-22H,9,15,17-20H2,1-4H3.
What are the key properties of methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate?
methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 171637487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).