tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate

C17H26N4O2 — CID 146275913

IUPACtert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
SMILESCC1NCc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C17H26N4O2/c1-12-14-9-13(10-19-15(14)11-18-12)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyYCWPEDKMHVOHBF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate (PubChem CID 146275913) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
PubChem CID146275913
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
SMILESCC1NCc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C17H26N4O2/c1-12-14-9-13(10-19-15(14)11-18-12)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyYCWPEDKMHVOHBF-UHFFFAOYSA-N
XLogP2.30
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperazine-1-carboxylate
CID 146275994
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate (CID 146275913) is tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate is CC1NCc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate?
The InChIKey is YCWPEDKMHVOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-14-9-13(10-19-15(14)11-18-12)20-5-7-21(8-6-20)16(22)23-17(2,3)4/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146275913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).