(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one

C31H34N2O3 — CID 134501881

IUPAC(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
SMILESCC#C[C@@H](CC(C)=O)c1ccc(OCc2cccc(N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIInChI=1S/C31H34N2O3/c1-4-6-27(21-24(2)34)26-9-13-31(14-10-26)36-23-25-7-5-8-29(22-25)33-19-17-32(18-20-33)28-11-15-30(35-3)16-12-28/h5,7-16,22,27H,17-21,23H2,1-3H3/t27-/m0/s1
InChIKeyGANQMNMWJMUFOQ-MHZLTWQESA-N
MW482.62 g/mol
LogP5.69
Rot. Bonds9

About (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one

(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one (PubChem CID 134501881) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
PubChem CID134501881
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
SMILESCC#C[C@@H](CC(C)=O)c1ccc(OCc2cccc(N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIInChI=1S/C31H34N2O3/c1-4-6-27(21-24(2)34)26-9-13-31(14-10-26)36-23-25-7-5-8-29(22-25)33-19-17-32(18-20-33)28-11-15-30(35-3)16-12-28/h5,7-16,22,27H,17-21,23H2,1-3H3/t27-/m0/s1
InChIKeyGANQMNMWJMUFOQ-MHZLTWQESA-N
XLogP5.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
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'}

Analyze (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one with MolForge

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Related Compounds

(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 123570252
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
CID 143106368
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511095
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511148
methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one?
The IUPAC name of (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one (CID 134501881) is (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one.
What is the SMILES notation for (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one?
The canonical SMILES for (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one is CC#C[C@@H](CC(C)=O)c1ccc(OCc2cccc(N3CCN(c4ccc(OC)cc4)CC3)c2)cc1.
What is the InChIKey of (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one?
The InChIKey is GANQMNMWJMUFOQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O3/c1-4-6-27(21-24(2)34)26-9-13-31(14-10-26)36-23-25-7-5-8-29(22-25)33-19-17-32(18-20-33)28-11-15-30(35-3)16-12-28/h5,7-16,22,27H,17-21,23H2,1-3H3/t27-/m0/s1.
What are the key properties of (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one?
(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one has a molecular weight of 482.62 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one is sourced from PubChem (CID 134501881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).