N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

C35H44N4O6 — CID 11330998

IUPACN-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIInChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
InChIKeyKKULHWAGAYCAAF-SSEXGKCCSA-N
MW616.76 g/mol
LogP3.95
Rot. Bonds15

About N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (PubChem CID 11330998) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
PubChem CID11330998
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC NameN-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIInChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
InChIKeyKKULHWAGAYCAAF-SSEXGKCCSA-N
XLogP3.95
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (CID 11330998) is N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1.
What is the InChIKey of N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The InChIKey is KKULHWAGAYCAAF-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1.
What are the key properties of N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide has a molecular weight of 616.76 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is sourced from PubChem (CID 11330998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).