2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide

C23H21ClN4O4 — CID 71693465

IUPAC2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C23H21ClN4O4/c24-20-11-17(7-10-26-20)23(31)27-18-3-1-16(2-4-18)22-19(13-29)28(21(30)14-32-22)12-15-5-8-25-9-6-15/h1-11,19,22,29H,12-14H2,(H,27,31)/t19-,22-/m1/s1
InChIKeyWVVZHXUCSNBKMW-DENIHFKCSA-N
MW452.90 g/mol
LogP2.84
Rot. Bonds6

About 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide

2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide (PubChem CID 71693465) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide
PubChem CID71693465
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C23H21ClN4O4/c24-20-11-17(7-10-26-20)23(31)27-18-3-1-16(2-4-18)22-19(13-29)28(21(30)14-32-22)12-15-5-8-25-9-6-15/h1-11,19,22,29H,12-14H2,(H,27,31)/t19-,22-/m1/s1
InChIKeyWVVZHXUCSNBKMW-DENIHFKCSA-N
XLogP2.84
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide (CID 71693465) is 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide is O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is WVVZHXUCSNBKMW-DENIHFKCSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c24-20-11-17(7-10-26-20)23(31)27-18-3-1-16(2-4-18)22-19(13-29)28(21(30)14-32-22)12-15-5-8-25-9-6-15/h1-11,19,22,29H,12-14H2,(H,27,31)/t19-,22-/m1/s1.
What are the key properties of 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide?
2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 71693465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).