(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide

C18H23N5O5 — CID 157019253

IUPAC(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCOc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cc(C)nn2)cc1OC
InChIInChI=1S/C18H23N5O5/c1-11-9-23(22-21-11)7-6-19-18(25)17-16(20-15(24)10-28-17)12-4-5-13(26-2)14(8-12)27-3/h4-5,8-9,16-17H,6-7,10H2,1-3H3,(H,19,25)(H,20,24)/t16-,17+/m1/s1
InChIKeyLMGJTWHESVNHJQ-SJORKVTESA-N
MW389.41 g/mol
LogP-0.02
Rot. Bonds7

About (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide

(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide (PubChem CID 157019253) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
PubChem CID157019253
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCOc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cc(C)nn2)cc1OC
InChIInChI=1S/C18H23N5O5/c1-11-9-23(22-21-11)7-6-19-18(25)17-16(20-15(24)10-28-17)12-4-5-13(26-2)14(8-12)27-3/h4-5,8-9,16-17H,6-7,10H2,1-3H3,(H,19,25)(H,20,24)/t16-,17+/m1/s1
InChIKeyLMGJTWHESVNHJQ-SJORKVTESA-N
XLogP-0.02
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157016978
(2S,3R)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-5-oxomorpholine-2-carboxamide
CID 134711907
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157011786
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 134699254
(2S,3R)-3-(3,4-dimethoxyphenyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)morpholine-2-carboxamide
CID 157015784
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
CID 156584705
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-methyl-5-oxo-N-piperidin-4-ylmorpholine-2-carboxamide
CID 134700108
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
CID 134713744
(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157011885
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 163306956
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 157015685
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide
CID 134707256

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide (CID 157019253) is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide is COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cc(C)nn2)cc1OC.
What is the InChIKey of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The InChIKey is LMGJTWHESVNHJQ-SJORKVTESA-N. The full InChI is InChI=1S/C18H23N5O5/c1-11-9-23(22-21-11)7-6-19-18(25)17-16(20-15(24)10-28-17)12-4-5-13(26-2)14(8-12)27-3/h4-5,8-9,16-17H,6-7,10H2,1-3H3,(H,19,25)(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide has a molecular weight of 389.41 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 157019253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).