(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one

C19H24N4O3 — CID 157020056

IUPAC(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H24N4O3/c1-4-22-19(20-12(2)21-22)18-17(13-5-9-15(25-3)10-6-13)23(14-7-8-14)16(24)11-26-18/h5-6,9-10,14,17-18H,4,7-8,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyOPTQLDKHUGNFPI-MSOLQXFVSA-N
MW356.43 g/mol
LogP2.42
Rot. Bonds5

About (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one

(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one (PubChem CID 157020056) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one
PubChem CID157020056
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H24N4O3/c1-4-22-19(20-12(2)21-22)18-17(13-5-9-15(25-3)10-6-13)23(14-7-8-14)16(24)11-26-18/h5-6,9-10,14,17-18H,4,7-8,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyOPTQLDKHUGNFPI-MSOLQXFVSA-N
XLogP2.42
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one?
The IUPAC name of (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one (CID 157020056) is (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one is CCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one?
The InChIKey is OPTQLDKHUGNFPI-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-4-22-19(20-12(2)21-22)18-17(13-5-9-15(25-3)10-6-13)23(14-7-8-14)16(24)11-26-18/h5-6,9-10,14,17-18H,4,7-8,11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one?
(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one has a molecular weight of 356.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one is sourced from PubChem (CID 157020056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).