tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate

C45H58N2O8 — CID 139787549

IUPACtert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCCOC2CCCCO2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3cccnc3c2)C1
InChIInChI=1S/C45H58N2O8/c1-45(2,3)55-44(48)47-30-40(51-25-9-10-27-53-42-16-7-8-26-52-42)43(41(31-47)54-33-35-17-18-36-15-11-23-46-39(36)29-35)37-19-21-38(22-20-37)50-28-12-24-49-32-34-13-5-4-6-14-34/h4-6,11,13-15,17-23,29,40-43H,7-10,12,16,24-28,30-33H2,1-3H3
InChIKeyQGWOTOXJFWNLCV-UHFFFAOYSA-N
MW754.96 g/mol
LogP8.85
Rot. Bonds18

About tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate

tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate (PubChem CID 139787549) has the molecular formula C45H58N2O8 and a molecular weight of 754.96 g/mol. Its IUPAC name is tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
PubChem CID139787549
Molecular FormulaC45H58N2O8
Molecular Weight754.96 g/mol
Exact Mass754.42
IUPAC Nametert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCCOC2CCCCO2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3cccnc3c2)C1
InChIInChI=1S/C45H58N2O8/c1-45(2,3)55-44(48)47-30-40(51-25-9-10-27-53-42-16-7-8-26-52-42)43(41(31-47)54-33-35-17-18-36-15-11-23-46-39(36)29-35)37-19-21-38(22-20-37)50-28-12-24-49-32-34-13-5-4-6-14-34/h4-6,11,13-15,17-23,29,40-43H,7-10,12,16,24-28,30-33H2,1-3H3
InChIKeyQGWOTOXJFWNLCV-UHFFFAOYSA-N
XLogP8.85
TPSA97.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787562
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
CID 57120380
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
CID 22126882
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate (CID 139787549) is tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCCCOC2CCCCO2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3cccnc3c2)C1.
What is the InChIKey of tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is QGWOTOXJFWNLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O8/c1-45(2,3)55-44(48)47-30-40(51-25-9-10-27-53-42-16-7-8-26-52-42)43(41(31-47)54-33-35-17-18-36-15-11-23-46-39(36)29-35)37-19-21-38(22-20-37)50-28-12-24-49-32-34-13-5-4-6-14-34/h4-6,11,13-15,17-23,29,40-43H,7-10,12,16,24-28,30-33H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 754.96 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 139787549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).