4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate

C32H37N2O5- — CID 22128788

IUPAC4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)NCCC3)C1
InChIInChI=1S/C32H38N2O5/c35-32(36)34-17-15-29(31(21-34)39-23-25-9-10-27-8-4-16-33-30(27)20-25)26-11-13-28(14-12-26)38-19-5-18-37-22-24-6-2-1-3-7-24/h1-3,6-7,9-14,20,29,31,33H,4-5,8,15-19,21-23H2,(H,35,36)/p-1
InChIKeySURIDNPLHGBVEP-UHFFFAOYSA-M
MW529.66 g/mol
LogP4.75
Rot. Bonds11

About 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate

4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate (PubChem CID 22128788) has the molecular formula C32H37N2O5- and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
PubChem CID22128788
Molecular FormulaC32H37N2O5-
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)NCCC3)C1
InChIInChI=1S/C32H38N2O5/c35-32(36)34-17-15-29(31(21-34)39-23-25-9-10-27-8-4-16-33-30(27)20-25)26-11-13-28(14-12-26)38-19-5-18-37-22-24-6-2-1-3-7-24/h1-3,6-7,9-14,20,29,31,33H,4-5,8,15-19,21-23H2,(H,35,36)/p-1
InChIKeySURIDNPLHGBVEP-UHFFFAOYSA-M
XLogP4.75
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate (CID 22128788) is 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate is O=C([O-])N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)NCCC3)C1.
What is the InChIKey of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is SURIDNPLHGBVEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38N2O5/c35-32(36)34-17-15-29(31(21-34)39-23-25-9-10-27-8-4-16-33-30(27)20-25)26-11-13-28(14-12-26)38-19-5-18-37-22-24-6-2-1-3-7-24/h1-3,6-7,9-14,20,29,31,33H,4-5,8,15-19,21-23H2,(H,35,36)/p-1.
What are the key properties of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate?
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 22128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).