7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

C36H46N2O6 — CID 59457114

IUPAC7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C36H46N2O6/c1-40-20-5-19-38-33-23-27(9-10-29(33)13-16-36(38)39)25-44-35-24-37-18-17-32(35)28-11-14-31(15-12-28)43-22-6-21-42-26-30-7-3-4-8-34(30)41-2/h3-4,7-12,14-15,23,32,35,37H,5-6,13,16-22,24-26H2,1-2H3/t32-,35+/m1/s1
InChIKeyIXSWYWYLBKRLMS-LDNVYYCDSA-N
MW602.77 g/mol
LogP5.66
Rot. Bonds16

About 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (PubChem CID 59457114) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
PubChem CID59457114
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Name7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C36H46N2O6/c1-40-20-5-19-38-33-23-27(9-10-29(33)13-16-36(38)39)25-44-35-24-37-18-17-32(35)28-11-14-31(15-12-28)43-22-6-21-42-26-30-7-3-4-8-34(30)41-2/h3-4,7-12,14-15,23,32,35,37H,5-6,13,16-22,24-26H2,1-2H3/t32-,35+/m1/s1
InChIKeyIXSWYWYLBKRLMS-LDNVYYCDSA-N
XLogP5.66
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (CID 59457114) is 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is COCCCN1C(=O)CCc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The InChIKey is IXSWYWYLBKRLMS-LDNVYYCDSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-40-20-5-19-38-33-23-27(9-10-29(33)13-16-36(38)39)25-44-35-24-37-18-17-32(35)28-11-14-31(15-12-28)43-22-6-21-42-26-30-7-3-4-8-34(30)41-2/h3-4,7-12,14-15,23,32,35,37H,5-6,13,16-22,24-26H2,1-2H3/t32-,35+/m1/s1.
What are the key properties of 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one has a molecular weight of 602.77 g/mol, XLogP of 5.66, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 59457114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).