(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

C23H21N3O2 — CID 164829715

IUPAC(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(c2ccc(O)cc2)N1Nc1ccccc1
InChIInChI=1S/C23H21N3O2/c27-20-12-10-16(11-13-20)22-25-15-18-7-5-4-6-17(18)14-21(25)23(28)26(22)24-19-8-2-1-3-9-19/h1-13,21-22,24,27H,14-15H2/t21-,22?/m0/s1
InChIKeyHWLODZQFVKEFDU-HMTLIYDFSA-N
MW371.44 g/mol
LogP3.69
Rot. Bonds3

About (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (PubChem CID 164829715) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
PubChem CID164829715
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(c2ccc(O)cc2)N1Nc1ccccc1
InChIInChI=1S/C23H21N3O2/c27-20-12-10-16(11-13-20)22-25-15-18-7-5-4-6-17(18)14-21(25)23(28)26(22)24-19-8-2-1-3-9-19/h1-13,21-22,24,27H,14-15H2/t21-,22?/m0/s1
InChIKeyHWLODZQFVKEFDU-HMTLIYDFSA-N
XLogP3.69
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (CID 164829715) is (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is O=C1[C@@H]2Cc3ccccc3CN2C(c2ccc(O)cc2)N1Nc1ccccc1.
What is the InChIKey of (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The InChIKey is HWLODZQFVKEFDU-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H21N3O2/c27-20-12-10-16(11-13-20)22-25-15-18-7-5-4-6-17(18)14-21(25)23(28)26(22)24-19-8-2-1-3-9-19/h1-13,21-22,24,27H,14-15H2/t21-,22?/m0/s1.
What are the key properties of (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
(10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one has a molecular weight of 371.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-anilino-3-(4-hydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 164829715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).