tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate

C19H23N5O3 — CID 172734009

IUPACtert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nn4ccc(=O)[nH]c4c3n2)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)13-4-5-14-16(20-13)17-21-15(25)8-11-24(17)22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,21,25)
InChIKeyIEKCGXIWTLMMNM-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate

tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate (PubChem CID 172734009) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate
PubChem CID172734009
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nn4ccc(=O)[nH]c4c3n2)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)13-4-5-14-16(20-13)17-21-15(25)8-11-24(17)22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,21,25)
InChIKeyIEKCGXIWTLMMNM-UHFFFAOYSA-N
XLogP2.69
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-yl)piperidine-1-carboxylate
CID 136962650
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 171104527
tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate
CID 171104303
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(3-methyl-6-oxo-5H-pyrido[2,3-b]pyrazin-7-yl)piperidine-1-carboxylate;ethane
CID 176552618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate (CID 172734009) is tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3nn4ccc(=O)[nH]c4c3n2)CC1.
What is the InChIKey of tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate?
The InChIKey is IEKCGXIWTLMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)23-9-6-12(7-10-23)13-4-5-14-16(20-13)17-21-15(25)8-11-24(17)22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172734009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).