4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide

C22H23N5O3S — CID 137068888

IUPAC4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(C4C=Nc5ccccc5C4)cnn3c3c2COCN3)CC1
InChIInChI=1S/C22H23N5O3S/c28-31(29)7-5-14(6-8-31)20-18-12-30-13-24-21(18)27-22(26-20)17(11-25-27)16-9-15-3-1-2-4-19(15)23-10-16/h1-4,10-11,14,16,24H,5-9,12-13H2
InChIKeyFBZWYVDNUWINLA-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.96
Rot. Bonds2

About 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide

4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide (PubChem CID 137068888) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide
PubChem CID137068888
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(C4C=Nc5ccccc5C4)cnn3c3c2COCN3)CC1
InChIInChI=1S/C22H23N5O3S/c28-31(29)7-5-14(6-8-31)20-18-12-30-13-24-21(18)27-22(26-20)17(11-25-27)16-9-15-3-1-2-4-19(15)23-10-16/h1-4,10-11,14,16,24H,5-9,12-13H2
InChIKeyFBZWYVDNUWINLA-UHFFFAOYSA-N
XLogP2.96
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide with MolForge

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Related Compounds

6-(Aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074317
5-(1,1-Dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074318
[7-Amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 70214139
5-(1,1-Dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 70215477
3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 91322521
5-(1,1-Dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 91390859
[7-Amino-3-(6-fluoroquinolin-3-yl)-5-(1-methylidenethian-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 144072513
[[6-(1-Ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-fluorosulfanylamino] thiohypofluorite
CID 144117837
6-Bromo-5-[(1,1-dioxothian-4-yl)methoxy]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46945748
3-(Quinolin-3-yl)-5-(1,1-dioxo-tetrahydro-2H-thiopyran-4-yl)-6-(1-ethoxyvinyl)-N,N-bis((2-(trimethylsilyl)ethoxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66900287
6-(Methoxymethyl)-3-(6-phenyl-3-pyridinyl)-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 67494568
5-(1,1-Dioxothian-4-yl)-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 67497376

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide (CID 137068888) is 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide is O=S1(=O)CCC(c2nc3c(C4C=Nc5ccccc5C4)cnn3c3c2COCN3)CC1.
What is the InChIKey of 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide?
The InChIKey is FBZWYVDNUWINLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-31(29)7-5-14(6-8-31)20-18-12-30-13-24-21(18)27-22(26-20)17(11-25-27)16-9-15-3-1-2-4-19(15)23-10-16/h1-4,10-11,14,16,24H,5-9,12-13H2.
What are the key properties of 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide?
4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide has a molecular weight of 437.53 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydroquinolin-3-yl)-11-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]thiane 1,1-dioxide is sourced from PubChem (CID 137068888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).