7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide

C16H20N8O3S — CID 163253674

IUPAC7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2S(N)(=O)=O
InChIInChI=1S/C16H20N8O3S/c1-10-9-27-7-6-22(10)15-11-3-5-23(28(17,25)26)14(11)12-8-19-24(16(12)20-15)13-2-4-18-21-13/h2,4,8,10H,3,5-7,9H2,1H3,(H,18,21)(H2,17,25,26)/t10-/m1/s1
InChIKeyLRMOFQNKZVIMHP-SNVBAGLBSA-N
MW404.46 g/mol
LogP-0.07
Rot. Bonds3

About 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide

7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide (PubChem CID 163253674) has the molecular formula C16H20N8O3S and a molecular weight of 404.46 g/mol. Its IUPAC name is 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide.

Molecular Properties

Compound Name7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide
PubChem CID163253674
Molecular FormulaC16H20N8O3S
Molecular Weight404.46 g/mol
Exact Mass404.14
IUPAC Name7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2S(N)(=O)=O
InChIInChI=1S/C16H20N8O3S/c1-10-9-27-7-6-22(10)15-11-3-5-23(28(17,25)26)14(11)12-8-19-24(16(12)20-15)13-2-4-18-21-13/h2,4,8,10H,3,5-7,9H2,1H3,(H,18,21)(H2,17,25,26)/t10-/m1/s1
InChIKeyLRMOFQNKZVIMHP-SNVBAGLBSA-N
XLogP-0.07
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide?
The IUPAC name of 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide (CID 163253674) is 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide.
What is the SMILES notation for 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide?
The canonical SMILES for 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide is C[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2S(N)(=O)=O.
What is the InChIKey of 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide?
The InChIKey is LRMOFQNKZVIMHP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N8O3S/c1-10-9-27-7-6-22(10)15-11-3-5-23(28(17,25)26)14(11)12-8-19-24(16(12)20-15)13-2-4-18-21-13/h2,4,8,10H,3,5-7,9H2,1H3,(H,18,21)(H2,17,25,26)/t10-/m1/s1.
What are the key properties of 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide?
7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide has a molecular weight of 404.46 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3-sulfonamide is sourced from PubChem (CID 163253674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).