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

C35H46N4O5 — CID 11250413

IUPACN-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIInChI=1S/C35H46N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,31,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t31-/m1/s1
InChIKeyIJXSZKKAYGBVFA-WJOKGBTCSA-N
MW602.78 g/mol
LogP4.43
Rot. Bonds15

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

N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (PubChem CID 11250413) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-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]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
PubChem CID11250413
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC NameN-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIInChI=1S/C35H46N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,31,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t31-/m1/s1
InChIKeyIJXSZKKAYGBVFA-WJOKGBTCSA-N
XLogP4.43
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]piperazin-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]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (CID 11250413) is N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-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]piperazin-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]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc(N2CCNC[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]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The InChIKey is IJXSZKKAYGBVFA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,31,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t31-/m1/s1.
What are the key properties of N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
N-[2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide has a molecular weight of 602.78 g/mol, XLogP of 4.43, 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]piperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is sourced from PubChem (CID 11250413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).