tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C23H32N4O5 — CID 173025031

IUPACtert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)CC1c2cc3cc(C(N)=NO)ccc3n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-22(2,3)31-19(28)13-18-17-12-15-11-14(20(24)25-30)7-8-16(15)26(17)9-10-27(18)21(29)32-23(4,5)6/h7-8,11-12,18,30H,9-10,13H2,1-6H3,(H2,24,25)
InChIKeyKRNKRNPUMHQISR-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 173025031) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID173025031
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)CC1c2cc3cc(C(N)=NO)ccc3n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-22(2,3)31-19(28)13-18-17-12-15-11-14(20(24)25-30)7-8-16(15)26(17)9-10-27(18)21(29)32-23(4,5)6/h7-8,11-12,18,30H,9-10,13H2,1-6H3,(H2,24,25)
InChIKeyKRNKRNPUMHQISR-UHFFFAOYSA-N
XLogP3.76
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-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 tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 173025031) is tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)CC1c2cc3cc(C(N)=NO)ccc3n2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is KRNKRNPUMHQISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-22(2,3)31-19(28)13-18-17-12-15-11-14(20(24)25-30)7-8-16(15)26(17)9-10-27(18)21(29)32-23(4,5)6/h7-8,11-12,18,30H,9-10,13H2,1-6H3,(H2,24,25).
What are the key properties of tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 173025031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).