7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one

C20H22N2O4 — CID 58941649

IUPAC7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one
SMILESCN(C[C@H](O)[C@H](O)CO)c1ccc2cc(-c3ccccc3)[nH]c(=O)c2c1
InChIInChI=1S/C20H22N2O4/c1-22(11-18(24)19(25)12-23)15-8-7-14-9-17(13-5-3-2-4-6-13)21-20(26)16(14)10-15/h2-10,18-19,23-25H,11-12H2,1H3,(H,21,26)/t18-,19+/m0/s1
InChIKeyQLRDFNOFRMSAFE-RBUKOAKNSA-N
MW354.41 g/mol
LogP1.35
Rot. Bonds6

About 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one

7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one (PubChem CID 58941649) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one
PubChem CID58941649
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one
SMILESCN(C[C@H](O)[C@H](O)CO)c1ccc2cc(-c3ccccc3)[nH]c(=O)c2c1
InChIInChI=1S/C20H22N2O4/c1-22(11-18(24)19(25)12-23)15-8-7-14-9-17(13-5-3-2-4-6-13)21-20(26)16(14)10-15/h2-10,18-19,23-25H,11-12H2,1H3,(H,21,26)/t18-,19+/m0/s1
InChIKeyQLRDFNOFRMSAFE-RBUKOAKNSA-N
XLogP1.35
TPSA96.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one (CID 58941649) is 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one is CN(C[C@H](O)[C@H](O)CO)c1ccc2cc(-c3ccccc3)[nH]c(=O)c2c1.
What is the InChIKey of 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one?
The InChIKey is QLRDFNOFRMSAFE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22(11-18(24)19(25)12-23)15-8-7-14-9-17(13-5-3-2-4-6-13)21-20(26)16(14)10-15/h2-10,18-19,23-25H,11-12H2,1H3,(H,21,26)/t18-,19+/m0/s1.
What are the key properties of 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one?
7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 58941649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).