(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine

C42H51Cl2NO10 — CID 57301032

IUPAC(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
SMILESCOc1cc(CO[C@H]2CN(C(Cl)Cl)C[C@@H](OCc3cc(OC)c(OC)c(OC)c3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H51Cl2NO10/c1-46-33-19-29(20-34(47-2)40(33)50-5)26-54-37-23-45(42(43)44)24-38(55-27-30-21-35(48-3)41(51-6)36(22-30)49-4)39(37)31-13-15-32(16-14-31)53-18-10-17-52-25-28-11-8-7-9-12-28/h7-9,11-16,19-22,37-39,42H,10,17-18,23-27H2,1-6H3/t37-,38+,39?
InChIKeyVOVHSPFWOBKAGN-XPOQJEQISA-N
MW800.77 g/mol
LogP8.06
Rot. Bonds21

About (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine

(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine (PubChem CID 57301032) has the molecular formula C42H51Cl2NO10 and a molecular weight of 800.77 g/mol. Its IUPAC name is (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine.

Molecular Properties

Compound Name(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
PubChem CID57301032
Molecular FormulaC42H51Cl2NO10
Molecular Weight800.77 g/mol
Exact Mass799.29
IUPAC Name(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
SMILESCOc1cc(CO[C@H]2CN(C(Cl)Cl)C[C@@H](OCc3cc(OC)c(OC)c(OC)c3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H51Cl2NO10/c1-46-33-19-29(20-34(47-2)40(33)50-5)26-54-37-23-45(42(43)44)24-38(55-27-30-21-35(48-3)41(51-6)36(22-30)49-4)39(37)31-13-15-32(16-14-31)53-18-10-17-52-25-28-11-8-7-9-12-28/h7-9,11-16,19-22,37-39,42H,10,17-18,23-27H2,1-6H3/t37-,38+,39?
InChIKeyVOVHSPFWOBKAGN-XPOQJEQISA-N
XLogP8.06
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.77
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57000015
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine
CID 90943588
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 22127679
(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 134372243
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
(4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 121388241
(2R)-1-methoxy-3-[(3S,4S,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-ol
CID 143600409
5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
CID 22126688
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine?
The IUPAC name of (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine (CID 57301032) is (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine.
What is the SMILES notation for (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine?
The canonical SMILES for (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine is COc1cc(CO[C@H]2CN(C(Cl)Cl)C[C@@H](OCc3cc(OC)c(OC)c(OC)c3)C2c2ccc(OCCCOCc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine?
The InChIKey is VOVHSPFWOBKAGN-XPOQJEQISA-N. The full InChI is InChI=1S/C42H51Cl2NO10/c1-46-33-19-29(20-34(47-2)40(33)50-5)26-54-37-23-45(42(43)44)24-38(55-27-30-21-35(48-3)41(51-6)36(22-30)49-4)39(37)31-13-15-32(16-14-31)53-18-10-17-52-25-28-11-8-7-9-12-28/h7-9,11-16,19-22,37-39,42H,10,17-18,23-27H2,1-6H3/t37-,38+,39?.
What are the key properties of (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine?
(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine has a molecular weight of 800.77 g/mol, XLogP of 8.06, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine is sourced from PubChem (CID 57301032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).