ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate

C22H31N3O3 — CID 20940360

IUPACethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CC3CCCN3c3ccccc32)CC1
InChIInChI=1S/C22H31N3O3/c1-2-28-21(26)17-11-9-16(10-12-17)14-23-22(27)25-15-18-6-5-13-24(18)19-7-3-4-8-20(19)25/h3-4,7-8,16-18H,2,5-6,9-15H2,1H3,(H,23,27)
InChIKeySTJGKIDBZLDGHC-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 20940360) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate
PubChem CID20940360
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CC3CCCN3c3ccccc32)CC1
InChIInChI=1S/C22H31N3O3/c1-2-28-21(26)17-11-9-16(10-12-17)14-23-22(27)25-15-18-6-5-13-24(18)19-7-3-4-8-20(19)25/h3-4,7-8,16-18H,2,5-6,9-15H2,1H3,(H,23,27)
InChIKeySTJGKIDBZLDGHC-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate (CID 20940360) is ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CC3CCCN3c3ccccc32)CC1.
What is the InChIKey of ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is STJGKIDBZLDGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-28-21(26)17-11-9-16(10-12-17)14-23-22(27)25-15-18-6-5-13-24(18)19-7-3-4-8-20(19)25/h3-4,7-8,16-18H,2,5-6,9-15H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20940360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).