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

C22H22ClN5O4 — CID 67434109

IUPAC7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)nc3c(C(=O)NCc4ccc(C#N)cc4)noc3c2Cl)C[C@H](C)O1
InChIInChI=1S/C22H22ClN5O4/c1-12-9-28(10-13(2)31-12)20-16(11-29)26-18-19(27-32-21(18)17(20)23)22(30)25-8-15-5-3-14(7-24)4-6-15/h3-6,12-13,29H,8-11H2,1-2H3,(H,25,30)/t12-,13+
InChIKeyCCRIEMJYWZZATO-BETUJISGSA-N
MW455.90 g/mol
LogP2.78
Rot. Bonds5

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

7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (PubChem CID 67434109) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
PubChem CID67434109
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)nc3c(C(=O)NCc4ccc(C#N)cc4)noc3c2Cl)C[C@H](C)O1
InChIInChI=1S/C22H22ClN5O4/c1-12-9-28(10-13(2)31-12)20-16(11-29)26-18-19(27-32-21(18)17(20)23)22(30)25-8-15-5-3-14(7-24)4-6-15/h3-6,12-13,29H,8-11H2,1-2H3,(H,25,30)/t12-,13+
InChIKeyCCRIEMJYWZZATO-BETUJISGSA-N
XLogP2.78
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The IUPAC name of 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (CID 67434109) is 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-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(=O)NCc4ccc(C#N)cc4)noc3c2Cl)C[C@H](C)O1.
What is the InChIKey of 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The InChIKey is CCRIEMJYWZZATO-BETUJISGSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-12-9-28(10-13(2)31-12)20-16(11-29)26-18-19(27-32-21(18)17(20)23)22(30)25-8-15-5-3-14(7-24)4-6-15/h3-6,12-13,29H,8-11H2,1-2H3,(H,25,30)/t12-,13+.
What are the key properties of 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 67434109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).