ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate

C26H31N5O2 — CID 134151623

IUPACethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)OCC)CCCC4)ccc23)cc1
InChIInChI=1S/C26H31N5O2/c1-2-33-25(32)26(11-3-4-12-26)19-9-10-22-20(16-19)30-24-21(29-13-14-31(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,2-4,11-15H2,1H3,(H3,27,28)
InChIKeyILVLGGOEARRHPX-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate

ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate (PubChem CID 134151623) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate
PubChem CID134151623
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nameethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)OCC)CCCC4)ccc23)cc1
InChIInChI=1S/C26H31N5O2/c1-2-33-25(32)26(11-3-4-12-26)19-9-10-22-20(16-19)30-24-21(29-13-14-31(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,2-4,11-15H2,1H3,(H3,27,28)
InChIKeyILVLGGOEARRHPX-UHFFFAOYSA-N
XLogP3.58
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate (CID 134151623) is ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate is [H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)OCC)CCCC4)ccc23)cc1.
What is the InChIKey of ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate?
The InChIKey is ILVLGGOEARRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-2-33-25(32)26(11-3-4-12-26)19-9-10-22-20(16-19)30-24-21(29-13-14-31(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,2-4,11-15H2,1H3,(H3,27,28).
What are the key properties of ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate?
ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 134151623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).