tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate

C21H32N4O2 — CID 146271615

IUPACtert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@@H]2c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3CN12
InChIInChI=1S/C21H32N4O2/c1-15-12-22-13-19-18-6-5-17(11-16(18)14-25(15)19)23-7-9-24(10-8-23)20(26)27-21(2,3)4/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t15-,19-/m1/s1
InChIKeyHYTFXPBUIVGZAO-DNVCBOLYSA-N
MW372.51 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate

tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate (PubChem CID 146271615) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
PubChem CID146271615
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Nametert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@@H]2c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3CN12
InChIInChI=1S/C21H32N4O2/c1-15-12-22-13-19-18-6-5-17(11-16(18)14-25(15)19)23-7-9-24(10-8-23)20(26)27-21(2,3)4/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t15-,19-/m1/s1
InChIKeyHYTFXPBUIVGZAO-DNVCBOLYSA-N
XLogP2.59
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate (CID 146271615) is tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate is C[C@@H]1CNC[C@@H]2c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3CN12.
What is the InChIKey of tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate?
The InChIKey is HYTFXPBUIVGZAO-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15-12-22-13-19-18-6-5-17(11-16(18)14-25(15)19)23-7-9-24(10-8-23)20(26)27-21(2,3)4/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t15-,19-/m1/s1.
What are the key properties of tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146271615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).