[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate

C40H51N5O11 — CID 56985613

IUPAC[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate
SMILESCOc1cnc(OC[C@@H]2CN(OC(=O)OC(C)(C)C)C[C@H](COc3ncc(OC)c(OC)n3)C2c2ccc(OCCCOCc3ccccc3)cc2)nc1OC
InChIInChI=1S/C40H51N5O11/c1-40(2,3)55-39(46)56-45-22-29(25-53-37-41-20-32(47-4)35(43-37)49-6)34(30(23-45)26-54-38-42-21-33(48-5)36(44-38)50-7)28-14-16-31(17-15-28)52-19-11-18-51-24-27-12-9-8-10-13-27/h8-10,12-17,20-21,29-30,34H,11,18-19,22-26H2,1-7H3/t29-,30+,34?
InChIKeyPBSUOVWOTRLBNH-PXWABBFCSA-N
MW777.87 g/mol
LogP5.94
Rot. Bonds19

About [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate

[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate (PubChem CID 56985613) has the molecular formula C40H51N5O11 and a molecular weight of 777.87 g/mol. Its IUPAC name is [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate
PubChem CID56985613
Molecular FormulaC40H51N5O11
Molecular Weight777.87 g/mol
Exact Mass777.36
IUPAC Name[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate
SMILESCOc1cnc(OC[C@@H]2CN(OC(=O)OC(C)(C)C)C[C@H](COc3ncc(OC)c(OC)n3)C2c2ccc(OCCCOCc3ccccc3)cc2)nc1OC
InChIInChI=1S/C40H51N5O11/c1-40(2,3)55-39(46)56-45-22-29(25-53-37-41-20-32(47-4)35(43-37)49-6)34(30(23-45)26-54-38-42-21-33(48-5)36(44-38)50-7)28-14-16-31(17-15-28)52-19-11-18-51-24-27-12-9-8-10-13-27/h8-10,12-17,20-21,29-30,34H,11,18-19,22-26H2,1-7H3/t29-,30+,34?
InChIKeyPBSUOVWOTRLBNH-PXWABBFCSA-N
XLogP5.94
TPSA164.17 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.87
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate with MolForge

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Related Compounds

tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 54253597
tert-butyl [4-hydroxy-3-[2-oxo-4-(3-phenylmethoxypropoxy)-1-pyridinyl]piperidin-1-yl] carbonate
CID 57132642
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
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
tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate
CID 57057396
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
CID 22126882
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 57301032
tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214
tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787562

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate?
The IUPAC name of [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate (CID 56985613) is [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate is COc1cnc(OC[C@@H]2CN(OC(=O)OC(C)(C)C)C[C@H](COc3ncc(OC)c(OC)n3)C2c2ccc(OCCCOCc3ccccc3)cc2)nc1OC.
What is the InChIKey of [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate?
The InChIKey is PBSUOVWOTRLBNH-PXWABBFCSA-N. The full InChI is InChI=1S/C40H51N5O11/c1-40(2,3)55-39(46)56-45-22-29(25-53-37-41-20-32(47-4)35(43-37)49-6)34(30(23-45)26-54-38-42-21-33(48-5)36(44-38)50-7)28-14-16-31(17-15-28)52-19-11-18-51-24-27-12-9-8-10-13-27/h8-10,12-17,20-21,29-30,34H,11,18-19,22-26H2,1-7H3/t29-,30+,34?.
What are the key properties of [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate?
[(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate has a molecular weight of 777.87 g/mol, XLogP of 5.94, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-bis[(4,5-dimethoxypyrimidin-2-yl)oxymethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 56985613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).