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

C36H45N3O7 — CID 11388049

IUPAC2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate
SMILESCCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C36H45N3O7/c1-3-36(41)45-21-18-38-17-6-9-27-11-14-32(22-33(27)38)46-26-30-23-37-24-35(40)39(30)29-12-15-31(16-13-29)44-20-7-19-43-25-28-8-4-5-10-34(28)42-2/h4-5,8,10-16,22,30,37H,3,6-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1
InChIKeyGSKJXPTZYJBTHL-SSEXGKCCSA-N
MW631.77 g/mol
LogP4.77
Rot. Bonds16

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

2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate (PubChem CID 11388049) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate
PubChem CID11388049
Molecular FormulaC36H45N3O7
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Name2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate
SMILESCCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C36H45N3O7/c1-3-36(41)45-21-18-38-17-6-9-27-11-14-32(22-33(27)38)46-26-30-23-37-24-35(40)39(30)29-12-15-31(16-13-29)44-20-7-19-43-25-28-8-4-5-10-34(28)42-2/h4-5,8,10-16,22,30,37H,3,6-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1
InChIKeyGSKJXPTZYJBTHL-SSEXGKCCSA-N
XLogP4.77
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate?
The IUPAC name of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate (CID 11388049) is 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate.
What is the SMILES notation for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate?
The canonical SMILES for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate is CCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate?
The InChIKey is GSKJXPTZYJBTHL-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-3-36(41)45-21-18-38-17-6-9-27-11-14-32(22-33(27)38)46-26-30-23-37-24-35(40)39(30)29-12-15-31(16-13-29)44-20-7-19-43-25-28-8-4-5-10-34(28)42-2/h4-5,8,10-16,22,30,37H,3,6-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1.
What are the key properties of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate?
2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate has a molecular weight of 631.77 g/mol, XLogP of 4.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl propanoate is sourced from PubChem (CID 11388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).