N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide

C28H37N5O3S — CID 130368141

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CCCCCCCc3nc(-c4c(C)nn(C)c4C)ccc32)cc1
InChIInChI=1S/C28H37N5O3S/c1-5-37(35,36)23-14-12-22(13-15-23)19-29-28(34)33-18-10-8-6-7-9-11-24-26(33)17-16-25(30-24)27-20(2)31-32(4)21(27)3/h12-17H,5-11,18-19H2,1-4H3,(H,29,34)
InChIKeyAAOQGAJEGSFZLT-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.12
Rot. Bonds5

About N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide (PubChem CID 130368141) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide
PubChem CID130368141
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CCCCCCCc3nc(-c4c(C)nn(C)c4C)ccc32)cc1
InChIInChI=1S/C28H37N5O3S/c1-5-37(35,36)23-14-12-22(13-15-23)19-29-28(34)33-18-10-8-6-7-9-11-24-26(33)17-16-25(30-24)27-20(2)31-32(4)21(27)3/h12-17H,5-11,18-19H2,1-4H3,(H,29,34)
InChIKeyAAOQGAJEGSFZLT-UHFFFAOYSA-N
XLogP5.12
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide (CID 130368141) is N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CCCCCCCc3nc(-c4c(C)nn(C)c4C)ccc32)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide?
The InChIKey is AAOQGAJEGSFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-5-37(35,36)23-14-12-22(13-15-23)19-29-28(34)33-18-10-8-6-7-9-11-24-26(33)17-16-25(30-24)27-20(2)31-32(4)21(27)3/h12-17H,5-11,18-19H2,1-4H3,(H,29,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)-7,8,9,10,11,12-hexahydro-6H-pyrido[3,2-b]azecine-5-carboxamide is sourced from PubChem (CID 130368141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).