2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide

C23H31N5O3 — CID 169044712

IUPAC2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide
SMILESCOCC(=O)NC1CCC(Nc2cc(N3CC4CCC(C3)O4)cc3nccnc23)CC1
InChIInChI=1S/C23H31N5O3/c1-30-14-22(29)27-16-4-2-15(3-5-16)26-21-11-17(10-20-23(21)25-9-8-24-20)28-12-18-6-7-19(13-28)31-18/h8-11,15-16,18-19,26H,2-7,12-14H2,1H3,(H,27,29)
InChIKeyYKGUDXPXVKJFOT-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.48
Rot. Bonds6

About 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide

2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide (PubChem CID 169044712) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide
PubChem CID169044712
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide
SMILESCOCC(=O)NC1CCC(Nc2cc(N3CC4CCC(C3)O4)cc3nccnc23)CC1
InChIInChI=1S/C23H31N5O3/c1-30-14-22(29)27-16-4-2-15(3-5-16)26-21-11-17(10-20-23(21)25-9-8-24-20)28-12-18-6-7-19(13-28)31-18/h8-11,15-16,18-19,26H,2-7,12-14H2,1H3,(H,27,29)
InChIKeyYKGUDXPXVKJFOT-UHFFFAOYSA-N
XLogP2.48
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide (CID 169044712) is 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide is COCC(=O)NC1CCC(Nc2cc(N3CC4CCC(C3)O4)cc3nccnc23)CC1.
What is the InChIKey of 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide?
The InChIKey is YKGUDXPXVKJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-30-14-22(29)27-16-4-2-15(3-5-16)26-21-11-17(10-20-23(21)25-9-8-24-20)28-12-18-6-7-19(13-28)31-18/h8-11,15-16,18-19,26H,2-7,12-14H2,1H3,(H,27,29).
What are the key properties of 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide?
2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[[7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoxalin-5-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 169044712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).