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

C19H23N5O3 — CID 172755567

IUPACtert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4ncccc4c23)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-6-13(7-11-22)24-15(25)8-12-23-17(24)14-5-4-9-20-16(14)21-23/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyKYYBHHIUXKYNDN-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.62
Rot. Bonds1

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

tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate (PubChem CID 172755567) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate
PubChem CID172755567
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4ncccc4c23)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-6-13(7-11-22)24-15(25)8-12-23-17(24)14-5-4-9-20-16(14)21-23/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyKYYBHHIUXKYNDN-UHFFFAOYSA-N
XLogP2.62
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate
CID 172693964
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CID 125461639
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
tert-butyl 4-(8-aminoquinolin-5-yl)piperidine-1-carboxylate
CID 178017330
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate
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tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl (3R)-3-(3-iodopyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate (CID 172755567) is tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4ncccc4c23)CC1.
What is the InChIKey of tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate?
The InChIKey is KYYBHHIUXKYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-6-13(7-11-22)24-15(25)8-12-23-17(24)14-5-4-9-20-16(14)21-23/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172755567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).