tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate

C41H52F3N3O7 — CID 87854534

IUPACtert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1
InChIInChI=1S/C41H52F3N3O7/c1-40(2,3)54-39(49)47-21-18-34(30-14-16-33(17-15-30)52-24-8-23-51-28-32-9-5-6-11-36(32)50-4)37(26-47)53-27-29-12-13-31-10-7-20-46(35(31)25-29)22-19-45-38(48)41(42,43)44/h5-6,9,11-17,25,34,37H,7-8,10,18-24,26-28H2,1-4H3,(H,45,48)/t34-,37+/m1/s1
InChIKeyAGEVSXIJAQFXGM-BLPFIKBVSA-N
MW755.87 g/mol
LogP7.42
Rot. Bonds15

About tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate (PubChem CID 87854534) has the molecular formula C41H52F3N3O7 and a molecular weight of 755.87 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate
PubChem CID87854534
Molecular FormulaC41H52F3N3O7
Molecular Weight755.87 g/mol
Exact Mass755.38
IUPAC Nametert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1
InChIInChI=1S/C41H52F3N3O7/c1-40(2,3)54-39(49)47-21-18-34(30-14-16-33(17-15-30)52-24-8-23-51-28-32-9-5-6-11-36(32)50-4)37(26-47)53-27-29-12-13-31-10-7-20-46(35(31)25-29)22-19-45-38(48)41(42,43)44/h5-6,9,11-17,25,34,37H,7-8,10,18-24,26-28H2,1-4H3,(H,45,48)/t34-,37+/m1/s1
InChIKeyAGEVSXIJAQFXGM-BLPFIKBVSA-N
XLogP7.42
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate (CID 87854534) is tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1.
What is the InChIKey of tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is AGEVSXIJAQFXGM-BLPFIKBVSA-N. The full InChI is InChI=1S/C41H52F3N3O7/c1-40(2,3)54-39(49)47-21-18-34(30-14-16-33(17-15-30)52-24-8-23-51-28-32-9-5-6-11-36(32)50-4)37(26-47)53-27-29-12-13-31-10-7-20-46(35(31)25-29)22-19-45-38(48)41(42,43)44/h5-6,9,11-17,25,34,37H,7-8,10,18-24,26-28H2,1-4H3,(H,45,48)/t34-,37+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87854534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).