2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile

C34H35N3O5 — CID 165180189

IUPAC2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile
SMILESCOc1cc(C#N)cc(N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C34H35N3O5/c1-38-32-18-28(19-35)17-31(37-32)36-29-23-40-30(24-39-20-25-11-5-2-6-12-25)34(42-22-27-15-9-4-10-16-27)33(29)41-21-26-13-7-3-8-14-26/h2-18,29-30,33-34H,20-24H2,1H3,(H,36,37)/t29-,30+,33+,34-/m0/s1
InChIKeyATASYVZANARXEM-KPIDMQLSSA-N
MW565.67 g/mol
LogP5.53
Rot. Bonds13

About 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile

2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile (PubChem CID 165180189) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile
PubChem CID165180189
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile
SMILESCOc1cc(C#N)cc(N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C34H35N3O5/c1-38-32-18-28(19-35)17-31(37-32)36-29-23-40-30(24-39-20-25-11-5-2-6-12-25)34(42-22-27-15-9-4-10-16-27)33(29)41-21-26-13-7-3-8-14-26/h2-18,29-30,33-34H,20-24H2,1H3,(H,36,37)/t29-,30+,33+,34-/m0/s1
InChIKeyATASYVZANARXEM-KPIDMQLSSA-N
XLogP5.53
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carboxamide
CID 156818409
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 166975304
(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 170424383
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile?
The IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile (CID 165180189) is 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile?
The canonical SMILES for 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile is COc1cc(C#N)cc(N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)n1.
What is the InChIKey of 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile?
The InChIKey is ATASYVZANARXEM-KPIDMQLSSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-38-32-18-28(19-35)17-31(37-32)36-29-23-40-30(24-39-20-25-11-5-2-6-12-25)34(42-22-27-15-9-4-10-16-27)33(29)41-21-26-13-7-3-8-14-26/h2-18,29-30,33-34H,20-24H2,1H3,(H,36,37)/t29-,30+,33+,34-/m0/s1.
What are the key properties of 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile?
2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile has a molecular weight of 565.67 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile is sourced from PubChem (CID 165180189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).