(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H28N2O4 — CID 143655097

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCc3ccc(N4CCOCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H28N2O4/c1-15(2)19-12-20(22(27)13-21(19)26)23(28)25-6-5-16-3-4-18(11-17(16)14-25)24-7-9-29-10-8-24/h3-4,11-13,15,26-27H,5-10,14H2,1-2H3
InChIKeyWSHZBWNUJDTZFR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.26
Rot. Bonds3

About (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 143655097) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID143655097
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCc3ccc(N4CCOCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H28N2O4/c1-15(2)19-12-20(22(27)13-21(19)26)23(28)25-6-5-16-3-4-18(11-17(16)14-25)24-7-9-29-10-8-24/h3-4,11-13,15,26-27H,5-10,14H2,1-2H3
InChIKeyWSHZBWNUJDTZFR-UHFFFAOYSA-N
XLogP3.26
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 136641484
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 136649997
(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 141420009
(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 162655774

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 143655097) is (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)c1cc(C(=O)N2CCc3ccc(N4CCOCC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is WSHZBWNUJDTZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)19-12-20(22(27)13-21(19)26)23(28)25-6-5-16-3-4-18(11-17(16)14-25)24-7-9-29-10-8-24/h3-4,11-13,15,26-27H,5-10,14H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 143655097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).