(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol

C23H27N3O4 — CID 75536364

IUPAC(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol
SMILESCOc1cccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)c1
InChIInChI=1S/C23H27N3O4/c1-28-18-6-4-5-16(11-18)14-24-15-23-21(27)9-8-19(29-23)12-17-13-22(30-26-17)20-7-2-3-10-25-20/h2-7,10-11,13,19,21,23-24,27H,8-9,12,14-15H2,1H3/t19-,21-,23+/m0/s1
InChIKeyDWIQGMPGNFQQDD-IEIRFRATSA-N
MW409.49 g/mol
LogP2.99
Rot. Bonds8

About (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol

(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol (PubChem CID 75536364) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol
PubChem CID75536364
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol
SMILESCOc1cccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)c1
InChIInChI=1S/C23H27N3O4/c1-28-18-6-4-5-16(11-18)14-24-15-23-21(27)9-8-19(29-23)12-17-13-22(30-26-17)20-7-2-3-10-25-20/h2-7,10-11,13,19,21,23-24,27H,8-9,12,14-15H2,1H3/t19-,21-,23+/m0/s1
InChIKeyDWIQGMPGNFQQDD-IEIRFRATSA-N
XLogP2.99
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol (CID 75536364) is (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol is COc1cccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)c1.
What is the InChIKey of (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
The InChIKey is DWIQGMPGNFQQDD-IEIRFRATSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-28-18-6-4-5-16(11-18)14-24-15-23-21(27)9-8-19(29-23)12-17-13-22(30-26-17)20-7-2-3-10-25-20/h2-7,10-11,13,19,21,23-24,27H,8-9,12,14-15H2,1H3/t19-,21-,23+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol?
(2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol has a molecular weight of 409.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[(3-methoxyphenyl)methylamino]methyl]-6-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxan-3-ol is sourced from PubChem (CID 75536364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).