6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline

C16H22N4O5S — CID 163275437

IUPAC6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline
SMILESCOc1cc2c(N3CC(CCNS(N)(=O)=O)C3)c[nH]c(=O)c2cc1OC
InChIInChI=1S/C16H22N4O5S/c1-24-14-5-11-12(6-15(14)25-2)16(21)18-7-13(11)20-8-10(9-20)3-4-19-26(17,22)23/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,18,21)(H2,17,22,23)
InChIKeyRCGNYHTYSCUWNI-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.16
Rot. Bonds7

About 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline

6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline (PubChem CID 163275437) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline
PubChem CID163275437
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline
SMILESCOc1cc2c(N3CC(CCNS(N)(=O)=O)C3)c[nH]c(=O)c2cc1OC
InChIInChI=1S/C16H22N4O5S/c1-24-14-5-11-12(6-15(14)25-2)16(21)18-7-13(11)20-8-10(9-20)3-4-19-26(17,22)23/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,18,21)(H2,17,22,23)
InChIKeyRCGNYHTYSCUWNI-UHFFFAOYSA-N
XLogP0.16
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline (CID 163275437) is 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline is COc1cc2c(N3CC(CCNS(N)(=O)=O)C3)c[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline?
The InChIKey is RCGNYHTYSCUWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-24-14-5-11-12(6-15(14)25-2)16(21)18-7-13(11)20-8-10(9-20)3-4-19-26(17,22)23/h5-7,10,19H,3-4,8-9H2,1-2H3,(H,18,21)(H2,17,22,23).
What are the key properties of 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline?
6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline has a molecular weight of 382.44 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-2H-isoquinoline is sourced from PubChem (CID 163275437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).