(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine

C15H26N4O2S — CID 110140359

IUPAC(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC[C@]2(C)NCCCC[C@H]12
InChIInChI=1S/C15H26N4O2S/c1-12-13(11-18(3)17-12)22(20,21)19-10-6-8-15(2)14(19)7-4-5-9-16-15/h11,14,16H,4-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyZMRAAWXVVOETQE-GJZGRUSLSA-N
MW326.47 g/mol
LogP1.41
Rot. Bonds2

About (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine

(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine (PubChem CID 110140359) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine.

Molecular Properties

Compound Name(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine
PubChem CID110140359
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC[C@]2(C)NCCCC[C@H]12
InChIInChI=1S/C15H26N4O2S/c1-12-13(11-18(3)17-12)22(20,21)19-10-6-8-15(2)14(19)7-4-5-9-16-15/h11,14,16H,4-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyZMRAAWXVVOETQE-GJZGRUSLSA-N
XLogP1.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine?
The IUPAC name of (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine (CID 110140359) is (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine.
What is the SMILES notation for (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine?
The canonical SMILES for (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine is Cc1nn(C)cc1S(=O)(=O)N1CCC[C@]2(C)NCCCC[C@H]12.
What is the InChIKey of (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine?
The InChIKey is ZMRAAWXVVOETQE-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-12-13(11-18(3)17-12)22(20,21)19-10-6-8-15(2)14(19)7-4-5-9-16-15/h11,14,16H,4-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine?
(4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine has a molecular weight of 326.47 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine is sourced from PubChem (CID 110140359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).