(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone

C22H27N3O4 — CID 155491360

IUPAC(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone
SMILESCc1cc(O)ccc1C(=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1
InChIInChI=1S/C22H27N3O4/c1-16-13-18(26)4-5-19(16)22(27)25-9-12-29-20(15-24-7-10-28-11-8-24)21(25)17-3-2-6-23-14-17/h2-6,13-14,20-21,26H,7-12,15H2,1H3/t20-,21-/m0/s1
InChIKeyUXSBQIVRFVZWBK-SFTDATJTSA-N
MW397.48 g/mol
LogP2.01
Rot. Bonds4

About (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone

(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone (PubChem CID 155491360) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone
PubChem CID155491360
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone
SMILESCc1cc(O)ccc1C(=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1
InChIInChI=1S/C22H27N3O4/c1-16-13-18(26)4-5-19(16)22(27)25-9-12-29-20(15-24-7-10-28-11-8-24)21(25)17-3-2-6-23-14-17/h2-6,13-14,20-21,26H,7-12,15H2,1H3/t20-,21-/m0/s1
InChIKeyUXSBQIVRFVZWBK-SFTDATJTSA-N
XLogP2.01
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone with MolForge

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Related Compounds

N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
CID 10302679
[1-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 53391734
[1-[(3S,4S)-3-hydroxy-1-(pyridine-3-carbonyl)piperidin-4-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 53391837
(4-Methoxy-2-methylphenyl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724960
1-(4-{[1-(2-Pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinol
CID 16188958
1-(4-{[1-(3-Pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinol
CID 16190019
US9546152, example 52
CID 74222845
3-{2-Oxo-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}phenol
CID 70771477
[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122191774
methyl (1S,3S)-1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxy-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 172446095
methyl (1S,3S)-1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 172460071
N-[(3R*,4R*)-3-hydroxy-1-(3-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70714032

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone?
The IUPAC name of (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone (CID 155491360) is (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone?
The canonical SMILES for (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone is Cc1cc(O)ccc1C(=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1.
What is the InChIKey of (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone?
The InChIKey is UXSBQIVRFVZWBK-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-13-18(26)4-5-19(16)22(27)25-9-12-29-20(15-24-7-10-28-11-8-24)21(25)17-3-2-6-23-14-17/h2-6,13-14,20-21,26H,7-12,15H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone?
(4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylphenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone is sourced from PubChem (CID 155491360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).