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

C21H28N4O3 — CID 157011710

IUPAC(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCCCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O3/c1-4-5-12-24-21(22-14(2)23-24)20-19(15-6-10-17(27-3)11-7-15)25(16-8-9-16)18(26)13-28-20/h6-7,10-11,16,19-20H,4-5,8-9,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeySNYSVFLHKSIGIS-UXHICEINSA-N
MW384.48 g/mol
LogP3.20
Rot. Bonds7

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

(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one (PubChem CID 157011710) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one
PubChem CID157011710
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCCCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O3/c1-4-5-12-24-21(22-14(2)23-24)20-19(15-6-10-17(27-3)11-7-15)25(16-8-9-16)18(26)13-28-20/h6-7,10-11,16,19-20H,4-5,8-9,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeySNYSVFLHKSIGIS-UXHICEINSA-N
XLogP3.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one?
The IUPAC name of (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one (CID 157011710) is (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one is CCCCn1nc(C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one?
The InChIKey is SNYSVFLHKSIGIS-UXHICEINSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-5-12-24-21(22-14(2)23-24)20-19(15-6-10-17(27-3)11-7-15)25(16-8-9-16)18(26)13-28-20/h6-7,10-11,16,19-20H,4-5,8-9,12-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one?
(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one has a molecular weight of 384.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one is sourced from PubChem (CID 157011710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).