tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate

C16H21ClN4O3 — CID 46901209

IUPACtert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)cc3c2CNC3=O)CC1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)13-11-9-18-14(22)10(11)8-12(17)19-13/h8H,4-7,9H2,1-3H3,(H,18,22)
InChIKeyARXOZMPZDROJJU-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.04
Rot. Bonds1

About tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate (PubChem CID 46901209) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate
PubChem CID46901209
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Nametert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)cc3c2CNC3=O)CC1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)13-11-9-18-14(22)10(11)8-12(17)19-13/h8H,4-7,9H2,1-3H3,(H,18,22)
InChIKeyARXOZMPZDROJJU-UHFFFAOYSA-N
XLogP2.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
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CID 166485451
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
CID 166485552
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate (CID 46901209) is tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)cc3c2CNC3=O)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate?
The InChIKey is ARXOZMPZDROJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)13-11-9-18-14(22)10(11)8-12(17)19-13/h8H,4-7,9H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46901209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).