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

C22H26N6O3 — CID 157018549

IUPAC(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N(C3CC3)[C@@H]2c2ccc(OC)cc2)n(-c2cnn(C)c2)n1
InChIInChI=1S/C22H26N6O3/c1-4-18-24-22(28(25-18)16-11-23-26(2)12-16)21-20(14-5-9-17(30-3)10-6-14)27(15-7-8-15)19(29)13-31-21/h5-6,9-12,15,20-21H,4,7-8,13H2,1-3H3/t20-,21+/m1/s1
InChIKeyHOFMUEKGSCKNAW-RTWAWAEBSA-N
MW422.49 g/mol
LogP2.38
Rot. Bonds6

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

(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one (PubChem CID 157018549) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one
PubChem CID157018549
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N(C3CC3)[C@@H]2c2ccc(OC)cc2)n(-c2cnn(C)c2)n1
InChIInChI=1S/C22H26N6O3/c1-4-18-24-22(28(25-18)16-11-23-26(2)12-16)21-20(14-5-9-17(30-3)10-6-14)27(15-7-8-15)19(29)13-31-21/h5-6,9-12,15,20-21H,4,7-8,13H2,1-3H3/t20-,21+/m1/s1
InChIKeyHOFMUEKGSCKNAW-RTWAWAEBSA-N
XLogP2.38
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one
CID 157018976
(5R,6S)-4-cyclopropyl-6-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-(4-methoxyphenyl)morpholin-3-one
CID 157020056
(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one
CID 157011710
(5R,6S)-4-cyclopropyl-6-[2-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one
CID 157017427
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide
CID 134707256
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-(2-pyrazin-2-ylethyl)morpholine-2-carboxamide
CID 157018851
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 137281044
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-5-oxomorpholine-2-carboxamide
CID 134705128
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]morpholine-2-carboxamide
CID 157017201
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 156585572
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid
CID 163340429
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one?
The IUPAC name of (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one (CID 157018549) is (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one is CCc1nc([C@H]2OCC(=O)N(C3CC3)[C@@H]2c2ccc(OC)cc2)n(-c2cnn(C)c2)n1.
What is the InChIKey of (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one?
The InChIKey is HOFMUEKGSCKNAW-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-18-24-22(28(25-18)16-11-23-26(2)12-16)21-20(14-5-9-17(30-3)10-6-14)27(15-7-8-15)19(29)13-31-21/h5-6,9-12,15,20-21H,4,7-8,13H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one?
(5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one has a molecular weight of 422.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-cyclopropyl-6-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-5-(4-methoxyphenyl)morpholin-3-one is sourced from PubChem (CID 157018549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).