8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide

C24H40N6O3 — CID 123862322

IUPAC8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
SMILESN#CCC1CNC2C(C(=O)NC3CNCCC3OC3CCOC3)C(N)N2C1C1CCCCC1
InChIInChI=1S/C24H40N6O3/c25-9-6-16-12-28-23-20(22(26)30(23)21(16)15-4-2-1-3-5-15)24(31)29-18-13-27-10-7-19(18)33-17-8-11-32-14-17/h15-23,27-28H,1-8,10-14,26H2,(H,29,31)
InChIKeyCIPPCSABNULYFE-UHFFFAOYSA-N
MW460.62 g/mol
LogP0.26
Rot. Bonds6

About 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide

8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 123862322) has the molecular formula C24H40N6O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
PubChem CID123862322
Molecular FormulaC24H40N6O3
Molecular Weight460.62 g/mol
Exact Mass460.32
IUPAC Name8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
SMILESN#CCC1CNC2C(C(=O)NC3CNCCC3OC3CCOC3)C(N)N2C1C1CCCCC1
InChIInChI=1S/C24H40N6O3/c25-9-6-16-12-28-23-20(22(26)30(23)21(16)15-4-2-1-3-5-15)24(31)29-18-13-27-10-7-19(18)33-17-8-11-32-14-17/h15-23,27-28H,1-8,10-14,26H2,(H,29,31)
InChIKeyCIPPCSABNULYFE-UHFFFAOYSA-N
XLogP0.26
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide (CID 123862322) is 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide is N#CCC1CNC2C(C(=O)NC3CNCCC3OC3CCOC3)C(N)N2C1C1CCCCC1.
What is the InChIKey of 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is CIPPCSABNULYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O3/c25-9-6-16-12-28-23-20(22(26)30(23)21(16)15-4-2-1-3-5-15)24(31)29-18-13-27-10-7-19(18)33-17-8-11-32-14-17/h15-23,27-28H,1-8,10-14,26H2,(H,29,31).
What are the key properties of 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide?
8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-(cyanomethyl)-2-cyclohexyl-N-[4-(oxolan-3-yloxy)piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 123862322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).