4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one

C23H25N3O2 — CID 76684720

IUPAC4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one
SMILESO=c1cc(Nc2ccccc2)ccn1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c27-22(16-25-12-10-18-6-4-5-7-19(18)15-25)17-26-13-11-21(14-23(26)28)24-20-8-2-1-3-9-20/h1-9,11,13-14,22,24,27H,10,12,15-17H2/t22-/m1/s1
InChIKeyJPWCFWRCXQIJQU-JOCHJYFZSA-N
MW375.47 g/mol
LogP3.01
Rot. Bonds6

About 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one

4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one (PubChem CID 76684720) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one.

Molecular Properties

Compound Name4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one
PubChem CID76684720
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one
SMILESO=c1cc(Nc2ccccc2)ccn1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c27-22(16-25-12-10-18-6-4-5-7-19(18)15-25)17-26-13-11-21(14-23(26)28)24-20-8-2-1-3-9-20/h1-9,11,13-14,22,24,27H,10,12,15-17H2/t22-/m1/s1
InChIKeyJPWCFWRCXQIJQU-JOCHJYFZSA-N
XLogP3.01
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one?
The IUPAC name of 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one (CID 76684720) is 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one.
What is the SMILES notation for 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one?
The canonical SMILES for 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one is O=c1cc(Nc2ccccc2)ccn1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one?
The InChIKey is JPWCFWRCXQIJQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-22(16-25-12-10-18-6-4-5-7-19(18)15-25)17-26-13-11-21(14-23(26)28)24-20-8-2-1-3-9-20/h1-9,11,13-14,22,24,27H,10,12,15-17H2/t22-/m1/s1.
What are the key properties of 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one?
4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one is sourced from PubChem (CID 76684720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).