(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

C23H21NO4S — CID 10716359

IUPAC(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc3ccccc3c2)O1
InChIInChI=1S/C23H21NO4S/c25-22-12-11-21(28-22)23-20-8-4-3-6-17(20)13-14-24(23)29(26,27)19-10-9-16-5-1-2-7-18(16)15-19/h1-10,15,21,23H,11-14H2/t21-,23-/m1/s1
InChIKeyMNMBQEDVTZVJFF-FYYLOGMGSA-N
MW407.49 g/mol
LogP3.83
Rot. Bonds3

About (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 10716359) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID10716359
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc3ccccc3c2)O1
InChIInChI=1S/C23H21NO4S/c25-22-12-11-21(28-22)23-20-8-4-3-6-17(20)13-14-24(23)29(26,27)19-10-9-16-5-1-2-7-18(16)15-19/h1-10,15,21,23H,11-14H2/t21-,23-/m1/s1
InChIKeyMNMBQEDVTZVJFF-FYYLOGMGSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (CID 10716359) is (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is O=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc3ccccc3c2)O1.
What is the InChIKey of (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is MNMBQEDVTZVJFF-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21NO4S/c25-22-12-11-21(28-22)23-20-8-4-3-6-17(20)13-14-24(23)29(26,27)19-10-9-16-5-1-2-7-18(16)15-19/h1-10,15,21,23H,11-14H2/t21-,23-/m1/s1.
What are the key properties of (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 10716359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).