3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide

C28H38N6O3S — CID 70178684

IUPAC3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2nc3ccc(NS(C)(=O)=O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1
InChIInChI=1S/C28H38N6O3S/c1-19-9-7-10-20(2)33(19)15-5-4-6-16-34-25-18-23(32-38(3,36)37)13-14-24(25)31-26(28(34)35)21-11-8-12-22(17-21)27(29)30/h8,11-14,17-20,32H,4-7,9-10,15-16H2,1-3H3,(H3,29,30)/t19-,20+
InChIKeyKXEDFZYEOJHBBS-BGYRXZFFSA-N
MW538.72 g/mol
LogP4.15
Rot. Bonds10

About 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide

3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide (PubChem CID 70178684) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide
PubChem CID70178684
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2nc3ccc(NS(C)(=O)=O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1
InChIInChI=1S/C28H38N6O3S/c1-19-9-7-10-20(2)33(19)15-5-4-6-16-34-25-18-23(32-38(3,36)37)13-14-24(25)31-26(28(34)35)21-11-8-12-22(17-21)27(29)30/h8,11-14,17-20,32H,4-7,9-10,15-16H2,1-3H3,(H3,29,30)/t19-,20+
InChIKeyKXEDFZYEOJHBBS-BGYRXZFFSA-N
XLogP4.15
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide (CID 70178684) is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2nc3ccc(NS(C)(=O)=O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1.
What is the InChIKey of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide?
The InChIKey is KXEDFZYEOJHBBS-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-19-9-7-10-20(2)33(19)15-5-4-6-16-34-25-18-23(32-38(3,36)37)13-14-24(25)31-26(28(34)35)21-11-8-12-22(17-21)27(29)30/h8,11-14,17-20,32H,4-7,9-10,15-16H2,1-3H3,(H3,29,30)/t19-,20+.
What are the key properties of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide?
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide has a molecular weight of 538.72 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-(methanesulfonamido)-3-oxoquinoxalin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 70178684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).