2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide

C28H35N5O4S — CID 171647919

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide
SMILESCN1CCn2c(cc3c(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)cccc32)C1
InChIInChI=1S/C28H35N5O4S/c1-31-13-14-33-21(19-31)18-23-24(3-2-4-25(23)33)29-27(35)22-6-5-20(30-38(36,37)16-15-34)17-26(22)32-11-9-28(7-8-28)10-12-32/h2-6,17-18,30,34H,7-16,19H2,1H3,(H,29,35)
InChIKeyPAUMGCAFGUZQHO-UHFFFAOYSA-N
MW537.69 g/mol
LogP3.45
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide (PubChem CID 171647919) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide
PubChem CID171647919
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide
SMILESCN1CCn2c(cc3c(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)cccc32)C1
InChIInChI=1S/C28H35N5O4S/c1-31-13-14-33-21(19-31)18-23-24(3-2-4-25(23)33)29-27(35)22-6-5-20(30-38(36,37)16-15-34)17-26(22)32-11-9-28(7-8-28)10-12-32/h2-6,17-18,30,34H,7-16,19H2,1H3,(H,29,35)
InChIKeyPAUMGCAFGUZQHO-UHFFFAOYSA-N
XLogP3.45
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide (CID 171647919) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide is CN1CCn2c(cc3c(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)cccc32)C1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide?
The InChIKey is PAUMGCAFGUZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-31-13-14-33-21(19-31)18-23-24(3-2-4-25(23)33)29-27(35)22-6-5-20(30-38(36,37)16-15-34)17-26(22)32-11-9-28(7-8-28)10-12-32/h2-6,17-18,30,34H,7-16,19H2,1H3,(H,29,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide has a molecular weight of 537.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide is sourced from PubChem (CID 171647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).