tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C18H21N5O2 — CID 156902428

IUPACtert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2
InChIInChI=1S/C18H21N5O2/c1-16(2,3)25-15(24)22-17-7-18(8-17,9-17)23-10-21-12-6-20-14-11(13(12)23)4-5-19-14/h4-6,10H,7-9H2,1-3H3,(H,19,20)(H,22,24)
InChIKeyPHGZZSMCOFNCMU-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 156902428) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID156902428
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Nametert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2
InChIInChI=1S/C18H21N5O2/c1-16(2,3)25-15(24)22-17-7-18(8-17,9-17)23-10-21-12-6-20-14-11(13(12)23)4-5-19-14/h4-6,10H,7-9H2,1-3H3,(H,19,20)(H,22,24)
InChIKeyPHGZZSMCOFNCMU-UHFFFAOYSA-N
XLogP3.07
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902431
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
CID 163894586
tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 53341543
tert-butyl N-[3-(4-hydroxypyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279788
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea
CID 166936248
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435
3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395252
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 156902428) is tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(n3cnc4cnc5[nH]ccc5c43)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is PHGZZSMCOFNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-16(2,3)25-15(24)22-17-7-18(8-17,9-17)23-10-21-12-6-20-14-11(13(12)23)4-5-19-14/h4-6,10H,7-9H2,1-3H3,(H,19,20)(H,22,24).
What are the key properties of tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 339.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 156902428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).