(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one

C37H45N3O4 — CID 142950298

IUPAC(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one
SMILESCCc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C#CCc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIInChI=1S/C37H45N3O4/c1-2-30-10-3-4-11-32(30)28-43-23-8-24-44-35-18-16-33(17-19-35)40-34(26-38-27-37(40)42)13-5-9-29-14-15-31-12-6-20-39(21-7-22-41)36(31)25-29/h3-4,10-11,14-19,25,34,38,41H,2,6-9,12,20-24,26-28H2,1H3/t34-/m0/s1
InChIKeyQYRNQDAYKZFMGY-UMSFTDKQSA-N
MW595.78 g/mol
LogP4.92
Rot. Bonds13

About (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one

(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one (PubChem CID 142950298) has the molecular formula C37H45N3O4 and a molecular weight of 595.78 g/mol. Its IUPAC name is (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one
PubChem CID142950298
Molecular FormulaC37H45N3O4
Molecular Weight595.78 g/mol
Exact Mass595.34
IUPAC Name(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one
SMILESCCc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C#CCc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIInChI=1S/C37H45N3O4/c1-2-30-10-3-4-11-32(30)28-43-23-8-24-44-35-18-16-33(17-19-35)40-34(26-38-27-37(40)42)13-5-9-29-14-15-31-12-6-20-39(21-7-22-41)36(31)25-29/h3-4,10-11,14-19,25,34,38,41H,2,6-9,12,20-24,26-28H2,1H3/t34-/m0/s1
InChIKeyQYRNQDAYKZFMGY-UMSFTDKQSA-N
XLogP4.92
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one?
The IUPAC name of (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one (CID 142950298) is (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one?
The canonical SMILES for (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one is CCc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C#CCc2ccc3c(c2)N(CCCO)CCC3)cc1.
What is the InChIKey of (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one?
The InChIKey is QYRNQDAYKZFMGY-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H45N3O4/c1-2-30-10-3-4-11-32(30)28-43-23-8-24-44-35-18-16-33(17-19-35)40-34(26-38-27-37(40)42)13-5-9-29-14-15-31-12-6-20-39(21-7-22-41)36(31)25-29/h3-4,10-11,14-19,25,34,38,41H,2,6-9,12,20-24,26-28H2,1H3/t34-/m0/s1.
What are the key properties of (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one?
(6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one has a molecular weight of 595.78 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[4-[3-[(2-ethylphenyl)methoxy]propoxy]phenyl]-6-[3-[1-(3-hydroxypropyl)-3,4-dihydro-2H-quinolin-7-yl]prop-1-ynyl]piperazin-2-one is sourced from PubChem (CID 142950298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).