(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H32N2O4 — CID 169420272

IUPAC(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC(C)CC[C@]1(C(=O)N2CCOCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(O)c1
InChIInChI=1S/C23H32N2O4/c1-16(2)8-9-23(22(28)24-10-12-29-13-11-24)15-18-6-7-20(23)25(18)21(27)17-4-3-5-19(26)14-17/h3-5,14,16,18,20,26H,6-13,15H2,1-2H3/t18-,20+,23+/m1/s1
InChIKeyAZHLQWDIORMKJE-RFWXGWTQSA-N
MW400.52 g/mol
LogP3.05
Rot. Bonds5

About (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 169420272) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID169420272
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC(C)CC[C@]1(C(=O)N2CCOCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(O)c1
InChIInChI=1S/C23H32N2O4/c1-16(2)8-9-23(22(28)24-10-12-29-13-11-24)15-18-6-7-20(23)25(18)21(27)17-4-3-5-19(26)14-17/h3-5,14,16,18,20,26H,6-13,15H2,1-2H3/t18-,20+,23+/m1/s1
InChIKeyAZHLQWDIORMKJE-RFWXGWTQSA-N
XLogP3.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,4R)-2-ethyl-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-quinolin-5-ylmethanone
CID 135111845
1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 169411018
ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699365
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169418740
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
methyl 2-[4-(3-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534948
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 169420272) is (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CC(C)CC[C@]1(C(=O)N2CCOCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is AZHLQWDIORMKJE-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16(2)8-9-23(22(28)24-10-12-29-13-11-24)15-18-6-7-20(23)25(18)21(27)17-4-3-5-19(26)14-17/h3-5,14,16,18,20,26H,6-13,15H2,1-2H3/t18-,20+,23+/m1/s1.
What are the key properties of (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 400.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[(1S,2S,4R)-2-(3-methylbutyl)-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 169420272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).