4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide

C27H33N7O2 — CID 135142423

IUPAC4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CCC1CCC(n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C27H33N7O2/c28-13-5-17-1-3-18(4-2-17)34-21(32-20-16-31-24-19(23(20)34)6-14-30-24)15-22(35)33-27-10-7-26(8-11-27,9-12-27)25(29)36/h6,14,16-18H,1-5,7-12,15H2,(H2,29,36)(H,30,31)(H,33,35)
InChIKeyVGQGFYCOZCNACG-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.79
Rot. Bonds6

About 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 135142423) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID135142423
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CCC1CCC(n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C27H33N7O2/c28-13-5-17-1-3-18(4-2-17)34-21(32-20-16-31-24-19(23(20)34)6-14-30-24)15-22(35)33-27-10-7-26(8-11-27,9-12-27)25(29)36/h6,14,16-18H,1-5,7-12,15H2,(H2,29,36)(H,30,31)(H,33,35)
InChIKeyVGQGFYCOZCNACG-UHFFFAOYSA-N
XLogP3.79
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide (CID 135142423) is 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide is N#CCC1CCC(n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is VGQGFYCOZCNACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c28-13-5-17-1-3-18(4-2-17)34-21(32-20-16-31-24-19(23(20)34)6-14-30-24)15-22(35)33-27-10-7-26(8-11-27,9-12-27)25(29)36/h6,14,16-18H,1-5,7-12,15H2,(H2,29,36)(H,30,31)(H,33,35).
What are the key properties of 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetyl]amino]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 135142423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).