8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide

C25H44N8O — CID 155150761

IUPAC8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
SMILESCCC1(CC)CC2/N=C\C(CC#N)CC1NC(N)C2C(=O)NC1CNCCC1N1CCNCC1
InChIInChI=1S/C25H44N8O/c1-3-25(4-2)14-18-22(23(27)32-21(25)13-17(5-7-26)15-30-18)24(34)31-19-16-29-8-6-20(19)33-11-9-28-10-12-33/h15,17-23,28-29,32H,3-6,8-14,16,27H2,1-2H3,(H,31,34)/b30-15-
InChIKeyQOEMOWGJAPRXLB-MNDYBZJGSA-N
MW472.68 g/mol
LogP0.18
Rot. Bonds6

About 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide

8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide (PubChem CID 155150761) has the molecular formula C25H44N8O and a molecular weight of 472.68 g/mol. Its IUPAC name is 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide.

Molecular Properties

Compound Name8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
PubChem CID155150761
Molecular FormulaC25H44N8O
Molecular Weight472.68 g/mol
Exact Mass472.36
IUPAC Name8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
SMILESCCC1(CC)CC2/N=C\C(CC#N)CC1NC(N)C2C(=O)NC1CNCCC1N1CCNCC1
InChIInChI=1S/C25H44N8O/c1-3-25(4-2)14-18-22(23(27)32-21(25)13-17(5-7-26)15-30-18)24(34)31-19-16-29-8-6-20(19)33-11-9-28-10-12-33/h15,17-23,28-29,32H,3-6,8-14,16,27H2,1-2H3,(H,31,34)/b30-15-
InChIKeyQOEMOWGJAPRXLB-MNDYBZJGSA-N
XLogP0.18
TPSA130.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The IUPAC name of 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide (CID 155150761) is 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide.
What is the SMILES notation for 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The canonical SMILES for 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide is CCC1(CC)CC2/N=C\C(CC#N)CC1NC(N)C2C(=O)NC1CNCCC1N1CCNCC1.
What is the InChIKey of 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The InChIKey is QOEMOWGJAPRXLB-MNDYBZJGSA-N. The full InChI is InChI=1S/C25H44N8O/c1-3-25(4-2)14-18-22(23(27)32-21(25)13-17(5-7-26)15-30-18)24(34)31-19-16-29-8-6-20(19)33-11-9-28-10-12-33/h15,17-23,28-29,32H,3-6,8-14,16,27H2,1-2H3,(H,31,34)/b30-15-.
What are the key properties of 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide is sourced from PubChem (CID 155150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).