(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one

C35H45N3O6 — CID 11387864

IUPAC(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one
SMILESCOCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1
InChIKeyZBADYPWHOVIUSC-SSEXGKCCSA-N
MW603.76 g/mol
LogP4.85
Rot. Bonds16

About (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one

(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one (PubChem CID 11387864) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one.

Molecular Properties

Compound Name(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one
PubChem CID11387864
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one
SMILESCOCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1
InChIKeyZBADYPWHOVIUSC-SSEXGKCCSA-N
XLogP4.85
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one?
The IUPAC name of (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one (CID 11387864) is (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one.
What is the SMILES notation for (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one?
The canonical SMILES for (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one is COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one?
The InChIKey is ZBADYPWHOVIUSC-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1.
What are the key properties of (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one?
(6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one has a molecular weight of 603.76 g/mol, XLogP of 4.85, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]piperazin-2-one is sourced from PubChem (CID 11387864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).