(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C18H21N3O3S — CID 124779389

IUPAC(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESO=S1(=O)N[C@@H]2CCN(Cc3cccnc3)CC[C@H]2Oc2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)18-6-2-1-5-17(18)24-16-8-11-21(10-7-15(16)20-25)13-14-4-3-9-19-12-14/h1-6,9,12,15-16,20H,7-8,10-11,13H2/t15-,16-/m1/s1
InChIKeyJVDTUQUHAAKBAY-HZPDHXFCSA-N
MW359.45 g/mol
LogP1.79
Rot. Bonds2

About (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124779389) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124779389
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESO=S1(=O)N[C@@H]2CCN(Cc3cccnc3)CC[C@H]2Oc2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)18-6-2-1-5-17(18)24-16-8-11-21(10-7-15(16)20-25)13-14-4-3-9-19-12-14/h1-6,9,12,15-16,20H,7-8,10-11,13H2/t15-,16-/m1/s1
InChIKeyJVDTUQUHAAKBAY-HZPDHXFCSA-N
XLogP1.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

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Related Compounds

(1R,11R)-10-(cyclopropylmethyl)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779268
1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155869161
2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 97441405
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 75382521
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
(2R,6S)-2,6-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
CID 756436
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124779389) is (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is O=S1(=O)N[C@@H]2CCN(Cc3cccnc3)CC[C@H]2Oc2ccccc21.
What is the InChIKey of (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is JVDTUQUHAAKBAY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-25(23)18-6-2-1-5-17(18)24-16-8-11-21(10-7-15(16)20-25)13-14-4-3-9-19-12-14/h1-6,9,12,15-16,20H,7-8,10-11,13H2/t15-,16-/m1/s1.
What are the key properties of (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 359.45 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124779389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).