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]-N-methylacetamide

C36H46N4O6 — CID 23644725

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]-N-methylacetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1
InChIInChI=1S/C36H46N4O6/c1-27(41)38(2)18-19-39-17-6-9-28-11-14-33(22-34(28)39)46-26-31-23-37-24-36(42)40(31)30-12-15-32(16-13-30)45-21-7-20-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,31,37H,6-7,9,17-21,23-26H2,1-3H3/t31-/m1/s1
InChIKeyQUBCQRMRMDXUHX-WJOKGBTCSA-N
MW630.79 g/mol
LogP4.30
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]-N-methylacetamide

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]-N-methylacetamide (PubChem CID 23644725) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 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]-N-methylacetamide.

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]-N-methylacetamide
PubChem CID23644725
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
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]-N-methylacetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1
InChIInChI=1S/C36H46N4O6/c1-27(41)38(2)18-19-39-17-6-9-28-11-14-33(22-34(28)39)46-26-31-23-37-24-36(42)40(31)30-12-15-32(16-13-30)45-21-7-20-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,31,37H,6-7,9,17-21,23-26H2,1-3H3/t31-/m1/s1
InChIKeyQUBCQRMRMDXUHX-WJOKGBTCSA-N
XLogP4.30
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 54.30
H-Bond Donors ≤ 51
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]-N-methylacetamide 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]-N-methylacetamide?
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]-N-methylacetamide (CID 23644725) 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]-N-methylacetamide.
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]-N-methylacetamide?
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]-N-methylacetamide is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(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]-N-methylacetamide?
The InChIKey is QUBCQRMRMDXUHX-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-27(41)38(2)18-19-39-17-6-9-28-11-14-33(22-34(28)39)46-26-31-23-37-24-36(42)40(31)30-12-15-32(16-13-30)45-21-7-20-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,31,37H,6-7,9,17-21,23-26H2,1-3H3/t31-/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]-N-methylacetamide?
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]-N-methylacetamide has a molecular weight of 630.79 g/mol, XLogP of 4.30, 15 rotatable bonds, 1 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]-N-methylacetamide is sourced from PubChem (CID 23644725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).