(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C31H36N4O3 — CID 118675530

IUPAC(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ncc(CCC)cn4)CC3)cc2)cc1
InChIInChI=1S/C31H36N4O3/c1-3-5-26-20-32-31(33-21-26)35-17-15-34(16-18-35)22-24-7-9-25(10-8-24)23-38-29-13-11-27(12-14-29)28(6-4-2)19-30(36)37/h7-14,20-21,28H,3,5,15-19,22-23H2,1-2H3,(H,36,37)/t28-/m0/s1
InChIKeySXAJQBDGIGRZQP-NDEPHWFRSA-N
MW512.65 g/mol
LogP4.91
Rot. Bonds11

About (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118675530) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118675530
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ncc(CCC)cn4)CC3)cc2)cc1
InChIInChI=1S/C31H36N4O3/c1-3-5-26-20-32-31(33-21-26)35-17-15-34(16-18-35)22-24-7-9-25(10-8-24)23-38-29-13-11-27(12-14-29)28(6-4-2)19-30(36)37/h7-14,20-21,28H,3,5,15-19,22-23H2,1-2H3,(H,36,37)/t28-/m0/s1
InChIKeySXAJQBDGIGRZQP-NDEPHWFRSA-N
XLogP4.91
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 118675530) is (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ncc(CCC)cn4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is SXAJQBDGIGRZQP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-3-5-26-20-32-31(33-21-26)35-17-15-34(16-18-35)22-24-7-9-25(10-8-24)23-38-29-13-11-27(12-14-29)28(6-4-2)19-30(36)37/h7-14,20-21,28H,3,5,15-19,22-23H2,1-2H3,(H,36,37)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 512.65 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118675530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).