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

C31H38N4O3 — CID 130351241

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

(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid (PubChem CID 130351241) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid
• PubChem CID: 130351241
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)C1C=CC(OCc2ccc(CN3CCN(c4ncc(CCC)cn4)CC3)cc2)=CC1
• InChI: InChI=1S/C31H38N4O3/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/h7-11,13-14,20-21,27-28H,3,5,12,15-19,22-23H2,1-2H3,(H,36,37)/t27?,28-/m0/s1
• InChIKey: DSVZDMJYWPOOEE-CPRJBALCSA-N
• XLogP: 4.84
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid (CID 130351241) is (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]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]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)C1C=CC(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]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid?

The InChIKey is DSVZDMJYWPOOEE-CPRJBALCSA-N. The full InChI is InChI=1S/C31H38N4O3/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/h7-11,13-14,20-21,27-28H,3,5,12,15-19,22-23H2,1-2H3,(H,36,37)/t27?,28-/m0/s1.

What are the key properties of (3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid?

(3S)-3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid has a molecular weight of 514.67 g/mol, XLogP of 4.84, 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]cyclohexa-2,4-dien-1-yl]hex-4-ynoic acid is sourced from PubChem (CID 130351241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).