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

C34H43N3O6 — CID 23586140

IUPAC(6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIInChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1
InChIKeyHEFYJBZEIVFECQ-GDLZYMKVSA-N
MW589.73 g/mol
LogP4.20
Rot. Bonds15

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

(6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (PubChem CID 23586140) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.

Molecular Properties

Compound Name(6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
PubChem CID23586140
Molecular FormulaC34H43N3O6
Molecular Weight589.73 g/mol
Exact Mass589.32
IUPAC Name(6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIInChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1
InChIKeyHEFYJBZEIVFECQ-GDLZYMKVSA-N
XLogP4.20
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The IUPAC name of (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (CID 23586140) is (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The canonical SMILES for (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1.
What is the InChIKey of (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The InChIKey is HEFYJBZEIVFECQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1.
What are the key properties of (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
(6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one has a molecular weight of 589.73 g/mol, XLogP of 4.20, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 23586140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).