(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide

C21H25N3O5 — CID 156584705

IUPAC(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25N3O5/c1-4-24(12-14-7-9-22-10-8-14)21(26)20-19(23-18(25)13-29-20)15-5-6-16(27-2)17(11-15)28-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyQEKSXZVXFABNIQ-UXHICEINSA-N
MW399.45 g/mol
LogP1.70
Rot. Bonds7

About (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide

(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide (PubChem CID 156584705) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
PubChem CID156584705
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25N3O5/c1-4-24(12-14-7-9-22-10-8-14)21(26)20-19(23-18(25)13-29-20)15-5-6-16(27-2)17(11-15)28-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyQEKSXZVXFABNIQ-UXHICEINSA-N
XLogP1.70
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide?
The IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide (CID 156584705) is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide is CCN(Cc1ccncc1)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide?
The InChIKey is QEKSXZVXFABNIQ-UXHICEINSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-24(12-14-7-9-22-10-8-14)21(26)20-19(23-18(25)13-29-20)15-5-6-16(27-2)17(11-15)28-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide?
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide is sourced from PubChem (CID 156584705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).