N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide

C18H22N8O3S — CID 169080194

IUPACN,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1ccn2S(=O)(=O)N(C)C
InChIInChI=1S/C18H22N8O3S/c1-12-11-29-9-8-24(12)17-13-5-7-25(30(27,28)23(2)3)16(13)14-10-20-26(18(14)21-17)15-4-6-19-22-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyZRVBDFUDABJUKA-GFCCVEGCSA-N
MW430.49 g/mol
LogP0.98
Rot. Bonds4

About N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide

N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide (PubChem CID 169080194) has the molecular formula C18H22N8O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide
PubChem CID169080194
Molecular FormulaC18H22N8O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC NameN,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1ccn2S(=O)(=O)N(C)C
InChIInChI=1S/C18H22N8O3S/c1-12-11-29-9-8-24(12)17-13-5-7-25(30(27,28)23(2)3)16(13)14-10-20-26(18(14)21-17)15-4-6-19-22-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyZRVBDFUDABJUKA-GFCCVEGCSA-N
XLogP0.98
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide?
The IUPAC name of N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide (CID 169080194) is N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide.
What is the SMILES notation for N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide?
The canonical SMILES for N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide is C[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1ccn2S(=O)(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide?
The InChIKey is ZRVBDFUDABJUKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N8O3S/c1-12-11-29-9-8-24(12)17-13-5-7-25(30(27,28)23(2)3)16(13)14-10-20-26(18(14)21-17)15-4-6-19-22-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,22)/t12-/m1/s1.
What are the key properties of N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide?
N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide has a molecular weight of 430.49 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,11-pentaene-3-sulfonamide is sourced from PubChem (CID 169080194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).