2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one

C25H31N3O4S — CID 164945226

IUPAC2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(N3CCS(=O)(=O)CC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O4S/c29-23(17-26-9-7-19-3-1-2-4-21(19)16-26)18-28-10-8-20-15-22(5-6-24(20)25(28)30)27-11-13-33(31,32)14-12-27/h1-6,15,23,29H,7-14,16-18H2/t23-/m1/s1
InChIKeyNOFCRGCMOCOLGM-HSZRJFAPSA-N
MW469.61 g/mol
LogP1.34
Rot. Bonds5

About 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one

2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 164945226) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID164945226
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(N3CCS(=O)(=O)CC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O4S/c29-23(17-26-9-7-19-3-1-2-4-21(19)16-26)18-28-10-8-20-15-22(5-6-24(20)25(28)30)27-11-13-33(31,32)14-12-27/h1-6,15,23,29H,7-14,16-18H2/t23-/m1/s1
InChIKeyNOFCRGCMOCOLGM-HSZRJFAPSA-N
XLogP1.34
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one (CID 164945226) is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(N3CCS(=O)(=O)CC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NOFCRGCMOCOLGM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-23(17-26-9-7-19-3-1-2-4-21(19)16-26)18-28-10-8-20-15-22(5-6-24(20)25(28)30)27-11-13-33(31,32)14-12-27/h1-6,15,23,29H,7-14,16-18H2/t23-/m1/s1.
What are the key properties of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one?
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 469.61 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 164945226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).