ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate

C22H31N3O3 — CID 20940365

IUPACethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CC3CCCN3c3ccccc32)CCCCC1
InChIInChI=1S/C22H31N3O3/c1-2-28-20(26)15-22(12-6-3-7-13-22)23-21(27)25-16-17-9-8-14-24(17)18-10-4-5-11-19(18)25/h4-5,10-11,17H,2-3,6-9,12-16H2,1H3,(H,23,27)
InChIKeyHFPQCFYHHNWZEH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate

ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate (PubChem CID 20940365) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate
PubChem CID20940365
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CC3CCCN3c3ccccc32)CCCCC1
InChIInChI=1S/C22H31N3O3/c1-2-28-20(26)15-22(12-6-3-7-13-22)23-21(27)25-16-17-9-8-14-24(17)18-10-4-5-11-19(18)25/h4-5,10-11,17H,2-3,6-9,12-16H2,1H3,(H,23,27)
InChIKeyHFPQCFYHHNWZEH-UHFFFAOYSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate with MolForge

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Related Compounds

CID 15990353
CID 15990353
CID 137638203
CID 137638203
CID 137652517
CID 137652517
CID 137653978
CID 137653978
CID 137660395
CID 137660395
CID 3232557
CID 3232557
CID 20940329
CID 20940329
CID 20940360
CID 20940360
CID 6622538
CID 6622538
CID 380030
CID 380030
CID 12961175
CID 12961175
CID 68159801
CID 68159801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate (CID 20940365) is ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CC3CCCN3c3ccccc32)CCCCC1.
What is the InChIKey of ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate?
The InChIKey is HFPQCFYHHNWZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-28-20(26)15-22(12-6-3-7-13-22)23-21(27)25-16-17-9-8-14-24(17)18-10-4-5-11-19(18)25/h4-5,10-11,17H,2-3,6-9,12-16H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate?
ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate has a molecular weight of 385.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)cyclohexyl]acetate is sourced from PubChem (CID 20940365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).