4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid

C37H46N4O5 — CID 142049502

About 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid

4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid (PubChem CID 142049502) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
• PubChem CID: 142049502
• Molecular Formula: C37H46N4O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.35
• IUPAC Name: 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
• SMILES: N#CC1CN(CCCCOc2ccccc2CCC(CCCCC(N)=O)Cc2ccc(C(=O)O)cc2)CCN1c1ccc(O)cc1
• InChI: InChI=1S/C37H46N4O5/c38-26-33-27-40(22-23-41(33)32-17-19-34(42)20-18-32)21-5-6-24-46-35-9-3-2-8-30(35)14-11-28(7-1-4-10-36(39)43)25-29-12-15-31(16-13-29)37(44)45/h2-3,8-9,12-13,15-20,28,33,42H,1,4-7,10-11,14,21-25,27H2,(H2,39,43)(H,44,45)
• InChIKey: VDUBAMRDKJFNHY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 140.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The IUPAC name of 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid (CID 142049502) is 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid.

What is the SMILES notation for 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The canonical SMILES for 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid is N#CC1CN(CCCCOc2ccccc2CCC(CCCCC(N)=O)Cc2ccc(C(=O)O)cc2)CCN1c1ccc(O)cc1.

What is the InChIKey of 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The InChIKey is VDUBAMRDKJFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c38-26-33-27-40(22-23-41(33)32-17-19-34(42)20-18-32)21-5-6-24-46-35-9-3-2-8-30(35)14-11-28(7-1-4-10-36(39)43)25-29-12-15-31(16-13-29)37(44)45/h2-3,8-9,12-13,15-20,28,33,42H,1,4-7,10-11,14,21-25,27H2,(H2,39,43)(H,44,45).

What are the key properties of 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid has a molecular weight of 626.80 g/mol, XLogP of 5.80, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-2-[2-[2-[4-[3-cyano-4-(4-hydroxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid is sourced from PubChem (CID 142049502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).