N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

About N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 121107805) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound Name	N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID	121107805
Molecular Formula	C25H26N6O3
Molecular Weight	458.52 g/mol
Exact Mass	458.21
IUPAC Name	N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILES	N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)CC1
InChI	InChI=1S/C25H26N6O3/c26-14-18-3-1-7-27-23(18)30-9-5-16(6-10-30)15-28-24(33)25(34)29-20-11-17-4-2-8-31-21(32)13-19(12-20)22(17)31/h1,3,7,11-12,16H,2,4-6,8-10,13,15H2,(H,28,33)(H,29,34)
InChIKey	XGZZLYMBBYHHGM-UHFFFAOYSA-N
XLogP	1.76
TPSA	118.43 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 121107805) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)CC1.

What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The InChIKey is XGZZLYMBBYHHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c26-14-18-3-1-7-27-23(18)30-9-5-16(6-10-30)15-28-24(33)25(34)29-20-11-17-4-2-8-31-21(32)13-19(12-20)22(17)31/h1,3,7,11-12,16H,2,4-6,8-10,13,15H2,(H,28,33)(H,29,34).

What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 458.52 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 121107805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).