(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione

C21H17N3O4 — CID 70867517

IUPAC(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
SMILESNc1cnc(Oc2ccc3c(c2)CC[C@H]3[C@@H]2OC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C21H17N3O4/c22-17-10-23-20(16-4-2-1-3-14(16)17)27-12-6-8-13-11(9-12)5-7-15(13)18-19(25)24-21(26)28-18/h1-4,6,8-10,15,18H,5,7,22H2,(H,24,25,26)/t15-,18+/m1/s1
InChIKeyLHDJVFAQWUINTP-QAPCUYQASA-N
MW375.38 g/mol
LogP3.27
Rot. Bonds3

About (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione

(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 70867517) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
PubChem CID70867517
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
SMILESNc1cnc(Oc2ccc3c(c2)CC[C@H]3[C@@H]2OC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C21H17N3O4/c22-17-10-23-20(16-4-2-1-3-14(16)17)27-12-6-8-13-11(9-12)5-7-15(13)18-19(25)24-21(26)28-18/h1-4,6,8-10,15,18H,5,7,22H2,(H,24,25,26)/t15-,18+/m1/s1
InChIKeyLHDJVFAQWUINTP-QAPCUYQASA-N
XLogP3.27
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione (CID 70867517) is (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione is Nc1cnc(Oc2ccc3c(c2)CC[C@H]3[C@@H]2OC(=O)NC2=O)c2ccccc12.
What is the InChIKey of (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is LHDJVFAQWUINTP-QAPCUYQASA-N. The full InChI is InChI=1S/C21H17N3O4/c22-17-10-23-20(16-4-2-1-3-14(16)17)27-12-6-8-13-11(9-12)5-7-15(13)18-19(25)24-21(26)28-18/h1-4,6,8-10,15,18H,5,7,22H2,(H,24,25,26)/t15-,18+/m1/s1.
What are the key properties of (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 375.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-5-(4-aminoisoquinolin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 70867517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).