9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene

C17H26IN5O5S — CID 155697840

IUPAC9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
SMILESCOCOc1cc2c(cc1OC)=NI=NC=2N1CCC(CCNS(N)(=O)=O)CC1
InChIInChI=1S/C17H26IN5O5S/c1-26-11-28-16-9-13-14(10-15(16)27-2)21-18-22-17(13)23-7-4-12(5-8-23)3-6-20-29(19,24)25/h9-10,12,20H,3-8,11H2,1-2H3,(H2,19,24,25)
InChIKeyAVHRVYZZSVGVBQ-UHFFFAOYSA-N
MW539.40 g/mol
LogP0.34
Rot. Bonds9

About 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene

9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene (PubChem CID 155697840) has the molecular formula C17H26IN5O5S and a molecular weight of 539.40 g/mol. Its IUPAC name is 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
PubChem CID155697840
Molecular FormulaC17H26IN5O5S
Molecular Weight539.40 g/mol
Exact Mass539.07
IUPAC Name9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
SMILESCOCOc1cc2c(cc1OC)=NI=NC=2N1CCC(CCNS(N)(=O)=O)CC1
InChIInChI=1S/C17H26IN5O5S/c1-26-11-28-16-9-13-14(10-15(16)27-2)21-18-22-17(13)23-7-4-12(5-8-23)3-6-20-29(19,24)25/h9-10,12,20H,3-8,11H2,1-2H3,(H2,19,24,25)
InChIKeyAVHRVYZZSVGVBQ-UHFFFAOYSA-N
XLogP0.34
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The IUPAC name of 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene (CID 155697840) is 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene.
What is the SMILES notation for 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The canonical SMILES for 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene is COCOc1cc2c(cc1OC)=NI=NC=2N1CCC(CCNS(N)(=O)=O)CC1.
What is the InChIKey of 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The InChIKey is AVHRVYZZSVGVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26IN5O5S/c1-26-11-28-16-9-13-14(10-15(16)27-2)21-18-22-17(13)23-7-4-12(5-8-23)3-6-20-29(19,24)25/h9-10,12,20H,3-8,11H2,1-2H3,(H2,19,24,25).
What are the key properties of 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene has a molecular weight of 539.40 g/mol, XLogP of 0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-8-(methoxymethoxy)-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-3λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene is sourced from PubChem (CID 155697840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).