methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate

C35H43N3O7 — CID 11250549

About methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate

methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate (PubChem CID 11250549) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
• PubChem CID: 11250549
• Molecular Formula: C35H43N3O7
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.31
• IUPAC Name: methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
• SMILES: COC(=O)CCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C35H43N3O7/c1-41-33-9-4-3-7-27(33)24-43-19-6-20-44-30-14-11-28(12-15-30)38-29(22-36-23-34(38)39)25-45-31-13-10-26-8-5-17-37(32(26)21-31)18-16-35(40)42-2/h3-4,7,9-15,21,29,36H,5-6,8,16-20,22-25H2,1-2H3/t29-/m1/s1
• InChIKey: VNLIUUJBSMGYGM-GDLZYMKVSA-N
• XLogP: 4.38
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?

The IUPAC name of methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate (CID 11250549) is methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?

The canonical SMILES for methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate is COC(=O)CCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?

The InChIKey is VNLIUUJBSMGYGM-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-41-33-9-4-3-7-27(33)24-43-19-6-20-44-30-14-11-28(12-15-30)38-29(22-36-23-34(38)39)25-45-31-13-10-26-8-5-17-37(32(26)21-31)18-16-35(40)42-2/h3-4,7,9-15,21,29,36H,5-6,8,16-20,22-25H2,1-2H3/t29-/m1/s1.

What are the key properties of methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?

methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate has a molecular weight of 617.74 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate is sourced from PubChem (CID 11250549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).