7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

C35H43N3O7 — CID 11204336

IUPAC7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C35H43N3O7/c1-41-18-5-17-37-32-21-31(13-9-26(32)10-16-34(37)39)45-25-29-22-36-23-35(40)38(29)28-11-14-30(15-12-28)44-20-6-19-43-24-27-7-3-4-8-33(27)42-2/h3-4,7-9,11-15,21,29,36H,5-6,10,16-20,22-25H2,1-2H3/t29-/m1/s1
InChIKeyHSXYVWHEMSHBBB-GDLZYMKVSA-N
MW617.74 g/mol
LogP4.38
Rot. Bonds16

About 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one

7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (PubChem CID 11204336) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
PubChem CID11204336
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Name7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
SMILESCOCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C35H43N3O7/c1-41-18-5-17-37-32-21-31(13-9-26(32)10-16-34(37)39)45-25-29-22-36-23-35(40)38(29)28-11-14-30(15-12-28)44-20-6-19-43-24-27-7-3-4-8-33(27)42-2/h3-4,7-9,11-15,21,29,36H,5-6,10,16-20,22-25H2,1-2H3/t29-/m1/s1
InChIKeyHSXYVWHEMSHBBB-GDLZYMKVSA-N
XLogP4.38
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one (CID 11204336) is 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is COCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
The InChIKey is HSXYVWHEMSHBBB-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-41-18-5-17-37-32-21-31(13-9-26(32)10-16-34(37)39)45-25-29-22-36-23-35(40)38(29)28-11-14-30(15-12-28)44-20-6-19-43-24-27-7-3-4-8-33(27)42-2/h3-4,7-9,11-15,21,29,36H,5-6,10,16-20,22-25H2,1-2H3/t29-/m1/s1.
What are the key properties of 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one?
7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one has a molecular weight of 617.74 g/mol, XLogP of 4.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 11204336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).