tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate

C17H24N4O2Se — CID 113250379

IUPACtert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cccc3c2N=[Se]=N3)CC1
InChIInChI=1S/C17H24N4O2Se/c1-17(2,3)23-16(22)21-9-7-12(8-10-21)11-18-13-5-4-6-14-15(13)20-24-19-14/h4-6,12,18H,7-11H2,1-3H3
InChIKeyMGIZDEMXOQAEKM-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 113250379) has the molecular formula C17H24N4O2Se and a molecular weight of 395.37 g/mol. Its IUPAC name is tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID113250379
Molecular FormulaC17H24N4O2Se
Molecular Weight395.37 g/mol
Exact Mass396.11
IUPAC Nametert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cccc3c2N=[Se]=N3)CC1
InChIInChI=1S/C17H24N4O2Se/c1-17(2,3)23-16(22)21-9-7-12(8-10-21)11-18-13-5-4-6-14-15(13)20-24-19-14/h4-6,12,18H,7-11H2,1-3H3
InChIKeyMGIZDEMXOQAEKM-UHFFFAOYSA-N
XLogP4.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 114235375
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate (CID 113250379) is tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cccc3c2N=[Se]=N3)CC1.
What is the InChIKey of tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is MGIZDEMXOQAEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2Se/c1-17(2,3)23-16(22)21-9-7-12(8-10-21)11-18-13-5-4-6-14-15(13)20-24-19-14/h4-6,12,18H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113250379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).