7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

C22H23N5O4 — CID 67358468

IUPAC7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)nc3c(C(N)=O)noc3c2Cc2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C22H23N5O4/c1-12-9-27(10-13(2)30-12)20-16(7-14-3-5-15(8-23)6-4-14)21-18(25-17(20)11-28)19(22(24)29)26-31-21/h3-6,12-13,28H,7,9-11H2,1-2H3,(H2,24,29)/t12-,13+
InChIKeyLTODPNQEXUSFRW-BETUJISGSA-N
MW421.46 g/mol
LogP1.89
Rot. Bonds5

About 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (PubChem CID 67358468) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
PubChem CID67358468
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)nc3c(C(N)=O)noc3c2Cc2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C22H23N5O4/c1-12-9-27(10-13(2)30-12)20-16(7-14-3-5-15(8-23)6-4-14)21-18(25-17(20)11-28)19(22(24)29)26-31-21/h3-6,12-13,28H,7,9-11H2,1-2H3,(H2,24,29)/t12-,13+
InChIKeyLTODPNQEXUSFRW-BETUJISGSA-N
XLogP1.89
TPSA138.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The IUPAC name of 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (CID 67358468) is 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The canonical SMILES for 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is C[C@@H]1CN(c2c(CO)nc3c(C(N)=O)noc3c2Cc2ccc(C#N)cc2)C[C@H](C)O1.
What is the InChIKey of 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The InChIKey is LTODPNQEXUSFRW-BETUJISGSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-12-9-27(10-13(2)30-12)20-16(7-14-3-5-15(8-23)6-4-14)21-18(25-17(20)11-28)19(22(24)29)26-31-21/h3-6,12-13,28H,7,9-11H2,1-2H3,(H2,24,29)/t12-,13+.
What are the key properties of 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 67358468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).