tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate

C24H32N8O2 — CID 136980377

About tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate (PubChem CID 136980377) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
• PubChem CID: 136980377
• Molecular Formula: C24H32N8O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.26
• IUPAC Name: tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC#N)(NCC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)C1
• InChI: InChI=1S/C24H32N8O2/c1-23(2,3)34-22(33)31-13-24(14-31,9-10-25)28-12-16-4-6-17(7-5-16)19-20-18-8-11-26-21(18)27-15-32(20)30-29-19/h8,11,15-17,26,28H,4-7,9,12-14H2,1-3H3
• InChIKey: BPQHODXKYWFQKB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 124.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate (CID 136980377) is tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(NCC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)C1.

What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate?

The InChIKey is BPQHODXKYWFQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-23(2,3)34-22(33)31-13-24(14-31,9-10-25)28-12-16-4-6-17(7-5-16)19-20-18-8-11-26-21(18)27-15-32(20)30-29-19/h8,11,15-17,26,28H,4-7,9,12-14H2,1-3H3.

What are the key properties of tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate?

tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 136980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).