2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

C24H24N2O3 — CID 167544204

IUPAC2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1C2Cc3ccccc3CN2C(c2ccc(O)c(O)c2)N1CC1=CC=CCC1
InChIInChI=1S/C24H24N2O3/c27-21-11-10-18(13-22(21)28)23-25-15-19-9-5-4-8-17(19)12-20(25)24(29)26(23)14-16-6-2-1-3-7-16/h1-2,4-6,8-11,13,20,23,27-28H,3,7,12,14-15H2
InChIKeyYRJZXMYTUIFUHM-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.64
Rot. Bonds3

About 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (PubChem CID 167544204) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
PubChem CID167544204
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1C2Cc3ccccc3CN2C(c2ccc(O)c(O)c2)N1CC1=CC=CCC1
InChIInChI=1S/C24H24N2O3/c27-21-11-10-18(13-22(21)28)23-25-15-19-9-5-4-8-17(19)12-20(25)24(29)26(23)14-16-6-2-1-3-7-16/h1-2,4-6,8-11,13,20,23,27-28H,3,7,12,14-15H2
InChIKeyYRJZXMYTUIFUHM-UHFFFAOYSA-N
XLogP3.64
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (CID 167544204) is 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is O=C1C2Cc3ccccc3CN2C(c2ccc(O)c(O)c2)N1CC1=CC=CCC1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The InChIKey is YRJZXMYTUIFUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-21-11-10-18(13-22(21)28)23-25-15-19-9-5-4-8-17(19)12-20(25)24(29)26(23)14-16-6-2-1-3-7-16/h1-2,4-6,8-11,13,20,23,27-28H,3,7,12,14-15H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one has a molecular weight of 388.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 167544204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).