[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone

C24H24N4O4S — CID 146895218

IUPAC[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3nccc4ccccc34)c21
InChIInChI=1S/C24H24N4O4S/c25-23-21-17(15-33(30,31)27-23)7-5-10-20(21)32-14-18-8-3-4-13-28(18)24(29)22-19-9-2-1-6-16(19)11-12-26-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H2,25,27)/t18-/m1/s1
InChIKeyTWMRJTXAJBBBCB-GOSISDBHSA-N
MW464.55 g/mol
LogP2.86
Rot. Bonds4

About [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 146895218) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID146895218
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3nccc4ccccc34)c21
InChIInChI=1S/C24H24N4O4S/c25-23-21-17(15-33(30,31)27-23)7-5-10-20(21)32-14-18-8-3-4-13-28(18)24(29)22-19-9-2-1-6-16(19)11-12-26-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H2,25,27)/t18-/m1/s1
InChIKeyTWMRJTXAJBBBCB-GOSISDBHSA-N
XLogP2.86
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone (CID 146895218) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3nccc4ccccc34)c21.
What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is TWMRJTXAJBBBCB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c25-23-21-17(15-33(30,31)27-23)7-5-10-20(21)32-14-18-8-3-4-13-28(18)24(29)22-19-9-2-1-6-16(19)11-12-26-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H2,25,27)/t18-/m1/s1.
What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 464.55 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 146895218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).