(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C31H34N2O4 — CID 86278971

IUPAC(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-3-4-27(21-31(34)35)26-9-13-30(14-10-26)37-23-25-7-5-24(6-8-25)22-32-17-19-33(20-18-32)28-11-15-29(36-2)16-12-28/h5-16,27H,17-23H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyJMWSPPRXMGNSRF-MHZLTWQESA-N
MW498.62 g/mol
LogP5.18
Rot. Bonds10

About (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86278971) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID86278971
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-3-4-27(21-31(34)35)26-9-13-30(14-10-26)37-23-25-7-5-24(6-8-25)22-32-17-19-33(20-18-32)28-11-15-29(36-2)16-12-28/h5-16,27H,17-23H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyJMWSPPRXMGNSRF-MHZLTWQESA-N
XLogP5.18
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86278971) is (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is JMWSPPRXMGNSRF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O4/c1-3-4-27(21-31(34)35)26-9-13-30(14-10-26)37-23-25-7-5-24(6-8-25)22-32-17-19-33(20-18-32)28-11-15-29(36-2)16-12-28/h5-16,27H,17-23H2,1-2H3,(H,34,35)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86278971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).