tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H32N4O3 — CID 166949784

IUPACtert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3nc4c5c(cccn35)CCC4)[C@@H]2C1
InChIInChI=1S/C24H32N4O3/c1-23(2,3)31-22(30)27-12-15-16(13-27)18(15)20(29)26-24(4,5)21-25-17-10-6-8-14-9-7-11-28(21)19(14)17/h7,9,11,15-16,18H,6,8,10,12-13H2,1-5H3,(H,26,29)/t15-,16+,18?
InChIKeySFJKBYUWWYKHOZ-BYICEURKSA-N
MW424.55 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166949784) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166949784
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3nc4c5c(cccn35)CCC4)[C@@H]2C1
InChIInChI=1S/C24H32N4O3/c1-23(2,3)31-22(30)27-12-15-16(13-27)18(15)20(29)26-24(4,5)21-25-17-10-6-8-14-9-7-11-28(21)19(14)17/h7,9,11,15-16,18H,6,8,10,12-13H2,1-5H3,(H,26,29)/t15-,16+,18?
InChIKeySFJKBYUWWYKHOZ-BYICEURKSA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[2-(1-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719543
tert-butyl 6-[2-(8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123686398
tert-butyl 6-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123975122
tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
CID 121346696
(5S)-N-[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 166949754
tert-butyl 6-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
CID 121346698
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl (1R,5S)-6-[3-methyl-3-[8-methyl-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 147691672
tert-butyl 6-[2-(8-methoxyimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 171564457
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl 6-[2-(2,7-dimethylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287825

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166949784) is tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3nc4c5c(cccn35)CCC4)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SFJKBYUWWYKHOZ-BYICEURKSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-23(2,3)31-22(30)27-12-15-16(13-27)18(15)20(29)26-24(4,5)21-25-17-10-6-8-14-9-7-11-28(21)19(14)17/h7,9,11,15-16,18H,6,8,10,12-13H2,1-5H3,(H,26,29)/t15-,16+,18?.
What are the key properties of tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166949784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).