2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide

C23H37N3O4S — CID 110148151

IUPAC2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide
SMILESCC(C)(C)c1ccc(OCC(N)=O)c(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c1
InChIInChI=1S/C23H37N3O4S/c1-23(2,3)18-10-11-21(30-16-22(24)27)17(14-18)15-25-12-7-9-20-19(25)8-5-6-13-26(20)31(4,28)29/h10-11,14,19-20H,5-9,12-13,15-16H2,1-4H3,(H2,24,27)/t19-,20-/m1/s1
InChIKeyREIQBVGQIMZYLU-WOJBJXKFSA-N
MW451.63 g/mol
LogP2.63
Rot. Bonds6

About 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide

2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide (PubChem CID 110148151) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide
PubChem CID110148151
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC Name2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide
SMILESCC(C)(C)c1ccc(OCC(N)=O)c(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c1
InChIInChI=1S/C23H37N3O4S/c1-23(2,3)18-10-11-21(30-16-22(24)27)17(14-18)15-25-12-7-9-20-19(25)8-5-6-13-26(20)31(4,28)29/h10-11,14,19-20H,5-9,12-13,15-16H2,1-4H3,(H2,24,27)/t19-,20-/m1/s1
InChIKeyREIQBVGQIMZYLU-WOJBJXKFSA-N
XLogP2.63
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide?
The IUPAC name of 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide (CID 110148151) is 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide.
What is the SMILES notation for 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide?
The canonical SMILES for 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide is CC(C)(C)c1ccc(OCC(N)=O)c(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c1.
What is the InChIKey of 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide?
The InChIKey is REIQBVGQIMZYLU-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-23(2,3)18-10-11-21(30-16-22(24)27)17(14-18)15-25-12-7-9-20-19(25)8-5-6-13-26(20)31(4,28)29/h10-11,14,19-20H,5-9,12-13,15-16H2,1-4H3,(H2,24,27)/t19-,20-/m1/s1.
What are the key properties of 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide?
2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide has a molecular weight of 451.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide is sourced from PubChem (CID 110148151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).